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

C39H36N4O12S3 — CID 130193469

IUPAC3-formamido-5-[[6-(3-formamido-2,4,6-trimethyl-5-sulfophenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4,6-trimethylbenzenesulfonic acid
SMILESCc1c(/N=c2\ccc3c(-c4ccccc4S(=O)(=O)O)c4ccc(Nc5c(C)c(NC=O)c(C)c(S(=O)(=O)O)c5C)cc4oc-3c2)c(C)c(S(=O)(=O)O)c(C)c1NC=O
InChIInChI=1S/C39H36N4O12S3/c1-19-34(40-17-44)21(3)38(57(49,50)51)23(5)36(19)42-25-11-13-27-30(15-25)55-31-16-26(12-14-28(31)33(27)29-9-7-8-10-32(29)56(46,47)48)43-37-20(2)35(41-18-45)22(4)39(24(37)6)58(52,53)54/h7-18,42H,1-6H3,(H,40,44)(H,41,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b43-26+
InChIKeyVFWTZIPKBXKHPW-BCBUBDITSA-N
MW848.93 g/mol
LogP6.91
Rot. Bonds11

About 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

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 (PubChem CID 130193469) has the molecular formula C39H36N4O12S3 and a molecular weight of 848.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-formamido-5-[[6-(3-formamido-2,4,6-trimethyl-5-sulfophenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4,6-trimethylbenzenesulfonic acid
PubChem CID130193469
Molecular FormulaC39H36N4O12S3
Molecular Weight848.93 g/mol
Exact Mass848.15
IUPAC Name3-formamido-5-[[6-(3-formamido-2,4,6-trimethyl-5-sulfophenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4,6-trimethylbenzenesulfonic acid
SMILESCc1c(/N=c2\ccc3c(-c4ccccc4S(=O)(=O)O)c4ccc(Nc5c(C)c(NC=O)c(C)c(S(=O)(=O)O)c5C)cc4oc-3c2)c(C)c(S(=O)(=O)O)c(C)c1NC=O
InChIInChI=1S/C39H36N4O12S3/c1-19-34(40-17-44)21(3)38(57(49,50)51)23(5)36(19)42-25-11-13-27-30(15-25)55-31-16-26(12-14-28(31)33(27)29-9-7-8-10-32(29)56(46,47)48)43-37-20(2)35(41-18-45)22(4)39(24(37)6)58(52,53)54/h7-18,42H,1-6H3,(H,40,44)(H,41,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b43-26+
InChIKeyVFWTZIPKBXKHPW-BCBUBDITSA-N
XLogP6.91
TPSA258.84 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500848.93
LogP ≤ 56.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 21301968
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-(3-methoxysulfonyl-2,4,6-trimethylphenyl)imino-6-[2,4,6-trimethyl-3-(sulfomethyl)anilino]xanthen-9-yl]benzenesulfonic acid
CID 159580323
2-[3-amino-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 130206640
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-phenylimino-6-(3-sulfoanilino)xanthen-9-yl]benzenesulfonic acid
CID 149003458
4-[[6-(4-carboxyphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]benzoic acid
CID 147201930
2-[3-[(4-methyl-9-oxoxanthen-1-yl)amino]-6-(4-methyl-9-oxoxanthen-1-yl)iminoxanthen-9-yl]benzenesulfonic acid
CID 118085164
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
3-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzoic acid
CID 130265706
sodium 3-[[9-(2-carboxyphenyl)-6-(2,4,6-trimethylphenyl)iminoxanthen-3-yl]amino]-2,4,6-trimethylbenzenesulfonate
CID 23693576
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(/N=c2\ccc3c(-c4ccccc4S(=O)(=O)O)c4ccc(Nc5c(C)c(NC=O)c(C)c(S(=O)(=O)O)c5C)cc4oc-3c2)c(C)c(S(=O)(=O)O)c(C)c1NC=O.
What is the InChIKey of 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?
The InChIKey is VFWTZIPKBXKHPW-BCBUBDITSA-N. The full InChI is InChI=1S/C39H36N4O12S3/c1-19-34(40-17-44)21(3)38(57(49,50)51)23(5)36(19)42-25-11-13-27-30(15-25)55-31-16-26(12-14-28(31)33(27)29-9-7-8-10-32(29)56(46,47)48)43-37-20(2)35(41-18-45)22(4)39(24(37)6)58(52,53)54/h7-18,42H,1-6H3,(H,40,44)(H,41,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b43-26+.
What are the key properties of 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?
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 has a molecular weight of 848.93 g/mol, XLogP of 6.91, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130193469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).