Basic information
- CAS
54136-26-4- Standard SMILES
CC1=[N+](CCCCS(=O)(=O)[O-])c2ccccc2C1(C)C- InChIKey
XTNXDHCAMPMVRG-UHFFFAOYSA-N- Molecular formula
- C15H21NO3S
- Average molar mass
- 295.4 g/mol
- Monoisotopic mass
- 295.12421471
Names & identifiers
- Preferred name
- Sbb042435
- IUPAC
- 4-(2,3,3-trimethylindol-1-ium-1-yl)butane-1-sulfonate
- English name
- 2,3,3-Trimethyl-1-(4-sulfobutyl)-indolium, inner salt
- Molecular weight
- 0
Names & synonyms
54136-26-4SBB042435DTXSID30440117RefChem:379959DTXCID603909392,3,3-Trimethyl-1-(4-sulfobutyl)-indolium, inner salt4-(2,3,3-Trimethyl-3H-indol-1-ium-1-yl)butane-1-sulfonate4-(2,3,3-trimethylindol-1-ium-1-yl)butane-1-sulfonateMFCD081666991-(4-Sulfobutyl)-2,3,3-trimethylindolium, inner salt1-(4-Sulfobutyl)-2,3,3-trimethylindolium Inner Salt4-(2,3,3-Trimethylindolio)butanesulfonate
Show more names
starbld00037814-(2,3,3-Trimethylindole)butanesulfonateCHEMBL2393310SCHEMBL15573937SCHEMBL30656479WLZ3396AKOS000270801AT37361
Database identifiers
- CAS
54136-26-4- PubChem CID
- 10447232
- DTXSID
DTXSID30440117- ChEMBL
CHEMBL2393310- Nikkaji
- J1.283.224I
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 68.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 474
Physicochemical properties
- Melting point
- 232 °C · >232 °C (decomp)(Solv: dichloromethane (75-09-2); ethyl ether (60-29-7))
- solubility
- soluble in Methanol
- InChI
- InChI=1S/C15H21NO3S/c1-12-15(2,3)13-8-4-5-9-14(13)16(12)10-6-7-11-20(17,18)19/h4-5,8-9H,6-7,10-11H2,1-3H3
- InChIKey
- XTNXDHCAMPMVRG-UHFFFAOYSA-N
- SMILES
- [N+]1(CCCCS(=O)(=O)[O-])C2C=CC=CC=2C(C)(C)C=1C
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Applications
Uses1-(4-Sulfobutyl)-2,3,3-trimethylindolium Inner Salt is a reactant used in the preparation of carbocyanine near IR fluorescent dyes.
Uses2,3,3-Trimethyl-1-(4-sulfobutyl)-indolium, inner salt is a reactant used in the preparation of carbocyanine near IR fluorescent dyes.
Suppliers40 total
郑州药领医药科技有限公司13526569071 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
江苏艾康生物医药研发有限公司025-5885952 15955137747 · [email protected]
上海瀚香生物科技有限公司177-54423994 17754423994 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13376591640 · [email protected]
武汉泰凯塞科技有限公司027-86697669 13986148687 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
上海纳谦化学科技有限公司13598610367 13598610367 · [email protected]
武汉壹加壹生物科技有限公司027-027-16602739303 16602739303 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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