sodium 3-[[9-(2-carboxyphenyl)-6-(2,4,6-trimethylphenyl)iminoxanthen-3-yl]amino]-2,4,6-trimethylbenzenesulfonate

C38H33N2NaO6S — CID 23693576

IUPACsodium 3-[[9-(2-carboxyphenyl)-6-(2,4,6-trimethylphenyl)iminoxanthen-3-yl]amino]-2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(/N=c2\ccc3c(-c4ccccc4C(=O)O)c4ccc(Nc5c(C)cc(C)c(S(=O)(=O)[O-])c5C)cc4oc-3c2)c(C)c1.[Na+]
InChIInChI=1S/C38H34N2O6S.Na/c1-20-15-21(2)35(22(3)16-20)39-26-11-13-30-32(18-26)46-33-19-27(40-36-23(4)17-24(5)37(25(36)6)47(43,44)45)12-14-31(33)34(30)28-9-7-8-10-29(28)38(41)42;/h7-19,40H,1-6H3,(H,41,42)(H,43,44,45);/q;+1/p-1/b39-26+;
InChIKeyRBXSLNRUISUYOG-NDRPFHGCSA-M
MW668.75 g/mol
LogP5.64
Rot. Bonds6

About sodium 3-[[9-(2-carboxyphenyl)-6-(2,4,6-trimethylphenyl)iminoxanthen-3-yl]amino]-2,4,6-trimethylbenzenesulfonate

sodium 3-[[9-(2-carboxyphenyl)-6-(2,4,6-trimethylphenyl)iminoxanthen-3-yl]amino]-2,4,6-trimethylbenzenesulfonate (PubChem CID 23693576) has the molecular formula C38H33N2NaO6S and a molecular weight of 668.75 g/mol. Its IUPAC name is sodium 3-[[9-(2-carboxyphenyl)-6-(2,4,6-trimethylphenyl)iminoxanthen-3-yl]amino]-2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Namesodium 3-[[9-(2-carboxyphenyl)-6-(2,4,6-trimethylphenyl)iminoxanthen-3-yl]amino]-2,4,6-trimethylbenzenesulfonate
PubChem CID23693576
Molecular FormulaC38H33N2NaO6S
Molecular Weight668.75 g/mol
Exact Mass668.20
IUPAC Namesodium 3-[[9-(2-carboxyphenyl)-6-(2,4,6-trimethylphenyl)iminoxanthen-3-yl]amino]-2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(/N=c2\ccc3c(-c4ccccc4C(=O)O)c4ccc(Nc5c(C)cc(C)c(S(=O)(=O)[O-])c5C)cc4oc-3c2)c(C)c1.[Na+]
InChIInChI=1S/C38H34N2O6S.Na/c1-20-15-21(2)35(22(3)16-20)39-26-11-13-30-32(18-26)46-33-19-27(40-36-23(4)17-24(5)37(25(36)6)47(43,44)45)12-14-31(33)34(30)28-9-7-8-10-29(28)38(41)42;/h7-19,40H,1-6H3,(H,41,42)(H,43,44,45);/q;+1/p-1/b39-26+;
InChIKeyRBXSLNRUISUYOG-NDRPFHGCSA-M
XLogP5.64
TPSA132.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.75
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[[6-(3-benzamido-2,4,6-trimethylphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4,6-trimethylphenyl]carbamoyl]benzoic acid
CID 58194046
2-[3-[2,4,6-trimethyl-3-(2-methylpropanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpropanoylamino)phenyl]iminoxanthen-9-yl]benzenesulfonate
CID 140877198
2-[3-methylimino-6-(2-methyl-4-sulfoanilino)xanthen-9-yl]benzoic acid
CID 10075181
2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 21301968
2-[3-(3-methoxysulfonyl-2,4,6-trimethylphenyl)imino-6-[2,4,6-trimethyl-3-(sulfomethyl)anilino]xanthen-9-yl]benzenesulfonic acid
CID 159580323
3-formamido-5-[[6-(3-formamido-2,4,6-trimethyl-5-sulfophenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4,6-trimethylbenzenesulfonic acid
CID 130193469
2-hydroxy-3-[[3-[[6-[3-[(2-hydroxyphenyl)sulfonylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzoic acid
CID 154595219
4-[[6-(4-carboxyphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]benzoic acid
CID 147201930
2-[3-[(2,2,2-trifluoroacetyl)amino]-6-(2,2,2-trifluoroacetyl)iminoxanthen-9-yl]benzoic acid
CID 20771807
2-[3-amino-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 130206640
methyl 2-[3-(2,6-dibutylanilino)-6-(2,6-dibutylphenyl)iminoxanthen-9-yl]-4-methylbenzoate
CID 122683304
5-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzene-1,3-dicarboxylic acid
CID 122646476

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[9-(2-carboxyphenyl)-6-(2,4,6-trimethylphenyl)iminoxanthen-3-yl]amino]-2,4,6-trimethylbenzenesulfonate?
The IUPAC name of sodium 3-[[9-(2-carboxyphenyl)-6-(2,4,6-trimethylphenyl)iminoxanthen-3-yl]amino]-2,4,6-trimethylbenzenesulfonate (CID 23693576) is sodium 3-[[9-(2-carboxyphenyl)-6-(2,4,6-trimethylphenyl)iminoxanthen-3-yl]amino]-2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for sodium 3-[[9-(2-carboxyphenyl)-6-(2,4,6-trimethylphenyl)iminoxanthen-3-yl]amino]-2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for sodium 3-[[9-(2-carboxyphenyl)-6-(2,4,6-trimethylphenyl)iminoxanthen-3-yl]amino]-2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(/N=c2\ccc3c(-c4ccccc4C(=O)O)c4ccc(Nc5c(C)cc(C)c(S(=O)(=O)[O-])c5C)cc4oc-3c2)c(C)c1.[Na+].
What is the InChIKey of sodium 3-[[9-(2-carboxyphenyl)-6-(2,4,6-trimethylphenyl)iminoxanthen-3-yl]amino]-2,4,6-trimethylbenzenesulfonate?
The InChIKey is RBXSLNRUISUYOG-NDRPFHGCSA-M. The full InChI is InChI=1S/C38H34N2O6S.Na/c1-20-15-21(2)35(22(3)16-20)39-26-11-13-30-32(18-26)46-33-19-27(40-36-23(4)17-24(5)37(25(36)6)47(43,44)45)12-14-31(33)34(30)28-9-7-8-10-29(28)38(41)42;/h7-19,40H,1-6H3,(H,41,42)(H,43,44,45);/q;+1/p-1/b39-26+;.
What are the key properties of sodium 3-[[9-(2-carboxyphenyl)-6-(2,4,6-trimethylphenyl)iminoxanthen-3-yl]amino]-2,4,6-trimethylbenzenesulfonate?
sodium 3-[[9-(2-carboxyphenyl)-6-(2,4,6-trimethylphenyl)iminoxanthen-3-yl]amino]-2,4,6-trimethylbenzenesulfonate has a molecular weight of 668.75 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[9-(2-carboxyphenyl)-6-(2,4,6-trimethylphenyl)iminoxanthen-3-yl]amino]-2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 23693576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).