Hydrogen 1-(3-sulphonatopropyl)-2-(2-((1-(3-sulphonatopropyl)naphtho(1,2-d)thiazolin-2-ylidene)methyl)but-1-enyl)naphtho(1,2-d)thiazolium, compound with triethylamine
Basic information
- CAS
23216-67-3- Standard SMILES
CCC(=Cc1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-])C=C1Sc2ccc3ccccc3c2N1CCCS(=O)(=O)O.CCN(CC)CC- InChIKey
IRGJPQDDBXQCAP-UHFFFAOYSA-N- Molecular formula
- C39H47N3O6S4
- Average molar mass
- 782.1 g/mol
- Monoisotopic mass
- 781.23477092
Overview
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Names & identifiers
- Preferred name
- Hydrogen 1-(3-sulphonatopropyl)-2-(2-((1-(3-sulphonatopropyl)naphtho(1,2-d)thiazolin-2-ylidene)methyl)but-1-enyl)naphtho(1,2-d)thiazolium, compound with triethylamine
- IUPAC
- N,N-diethylethanamine;3-[2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
- English name
- 3,3'-Bis(3-sulfopropyl)-4,5:4',5'-dibenzo-9-ethylthiacarbocyanine betaine triethylammonium salt
- Molecular formula
- C39H47N3O6S4
- Molecular weight
- 782.06
Names & synonyms
Hydrogen 1-(3-sulphonatopropyl)-2-(2-((1-(3-sulphonatopropyl)naphtho(1,2-d)thiazolin-2-ylidene)methyl)but-1-enyl)naphtho(1,2-d)thiazolium, compound with triethylamineHydrogen 1-(3-sulphonatopropyl)-2-[2-[[1-(3-sulphonatopropyl)naphtho[1,2-d]thiazolin-2-ylidene]methyl]but-1-enyl]naphtho[1,2-d]thiazolium, compound with triethylamineRefChem:789057245-498-223216-67-3EINECS 245-498-2Red sensitizer Brk 5714N,N-diethylethanamine;3-[2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonateNaphtho[1,2-d]thiazolium, 1-(3-sulfopropyl)-2-[2-[[1-(3-sulfopropyl)naphtho[1,2-d]thiazol-2(1H)-ylidene]methyl]-1-buten-1-yl]-, inner salt, compd. with N,N-diethylethanamineSCHEMBL29959838C39H47N3O6S4IRGJPQDDBXQCAP-UHFFFAOYSA-N
Show more names
hn,n-diethylethanamine(1:1)SULFOPROPYLSULFOPROPYLNAPHTHOTHIAZOLYLI&
Properties
Computed structural properties
- Topological polar surface area
- 192 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 13
- Heavy atoms
- 52
- Formal charge
- 0
- Complexity
- 1,320
Physicochemical properties
- Melting point
- 230 °C · 230 °C (dec.)(lit.)
- EPA Substance Registry System
- 1 · Naphtho[1,2-d]thiazolium, 1-(3-sulfopropyl)-2-[2-[[1-(3-sulfopropyl)naphtho[1,2-d]thiazol-2(1H)-ylidene]methyl]-1-butenyl]-, inner salt, compd. with N,N-diethylethanamine (1:1) (23216-67-3)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- tsca
- TSCA listed
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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