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8-[[3-[[3-[(2E)-2-[4-formyl-6-methyl-5-oxo-3-(phosphonooxymethyl)pyridin-2-ylidene]hydrazinyl]benzoyl]amino]-4-methylbenzoyl]amino]naphthalene-1,3,5-trisulfonic acid

HCID 9601082
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Basic information

CAS
19-15-8
Standard SMILES
CC1=N/C(=N/Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)C(COP(=O)(O)O)=C(C=O)C1=O
InChIKey
RLRQQWKDBNENSN-KPITYXSVSA-N
Molecular formula
C33H28N5O17PS3
Average molar mass
893.8 g/mol
Monoisotopic mass
893.03799496

Names & identifiers

Preferred name
8-[[3-[[3-[(2E)-2-[4-formyl-6-methyl-5-oxo-3-(phosphonooxymethyl)pyridin-2-ylidene]hydrazinyl]benzoyl]amino]-4-methylbenzoyl]amino]naphthalene-1,3,5-trisulfonic acid
IUPAC
8-[[3-[[3-[(2E)-2-[4-formyl-6-methyl-5-oxo-3-(phosphonooxymethyl)-2-pyridinylidene]hydrazinyl]benzoyl]amino]-4-methylbenzoyl]amino]naphthalene-1,3,5-trisulfonic acid
English name
8-[[3-[[3-[(2Z)-2-[4-formyl-6-methyl-5-oxo-3-(phosphonooxymethyl)pyrid in-2-ylidene]hydrazinyl]benzoyl]amino]-4-methyl-benzoyl]amino]naphthal ene-1,3,5-trisulfonic acid
Molecular formula
C33H28N5O17PS3
Molecular weight
0

Names & synonyms

19-15-88-[[3-[[3-[(2E)-2-[4-formyl-6-methyl-5-oxo-3-(phosphonooxymethyl)pyridin-2-ylidene]hydrazinyl]benzoyl]amino]-4-methylbenzoyl]amino]naphthalene-1,3,5-trisulfonic acidDTXSID704305928-(3-{3-[(2E)-2-{4-Formyl-6-methyl-5-oxo-3-[(phosphonooxy)methyl]pyridin-2(5H)-ylidene}hydrazin-1-yl]benzamido}-4-methylbenzamido)naphthalene-1,3,5-trisulfonic acid8-(3-{3-[(2E)-2-{4-Formyl-6-methyl-5-oxo-3-[(phosphonooxy)methyl]pyridin-2(5H)-ylidene}hydrazinyl]benzamido}-4-methylbenzamido)naphthalene-1,3,5-trisulfonic acid8-[[3-[[3-[(2Z)-2-[4-formyl-6-methyl-5-oxo-3-(phosphonooxymethyl)pyrid in-2-ylidene]hydrazinyl]benzoyl]amino]-4-methyl-benzoyl]amino]naphthal ene-1,3,5-trisulfonic acid

Database identifiers

CAS
19-15-8
PubChem CID
9601082
DTXSID
DTXSID70430592

Properties

Computed structural properties

XLogP
-1.2
Topological polar surface area
384 Ų
Hydrogen bond donors
8
Hydrogen bond acceptors
19
Rotatable bonds
13
Heavy atoms
59
Formal charge
0
Complexity
2,160

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