2-[3-[2,4,6-trimethyl-3-(2-methylpropanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpropanoylamino)phenyl]iminoxanthen-9-yl]benzenesulfonate

C45H47N4O6S- — CID 140877198

IUPAC2-[3-[2,4,6-trimethyl-3-(2-methylpropanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpropanoylamino)phenyl]iminoxanthen-9-yl]benzenesulfonate
SMILESCc1cc(C)c(NC(=O)C(C)C)c(C)c1/N=c1\ccc2c(-c3ccccc3S(=O)(=O)[O-])c3ccc(Nc4c(C)cc(C)c(NC(=O)C(C)C)c4C)cc3oc-2c1
InChIInChI=1S/C45H48N4O6S/c1-23(2)44(50)48-42-27(7)19-25(5)40(29(42)9)46-31-15-17-33-36(21-31)55-37-22-32(16-18-34(37)39(33)35-13-11-12-14-38(35)56(52,53)54)47-41-26(6)20-28(8)43(30(41)10)49-45(51)24(3)4/h11-24,46H,1-10H3,(H,48,50)(H,49,51)(H,52,53,54)/p-1/b47-32+
InChIKeyPMJOHUOYGXSTCQ-IUQVKIOSSA-M
MW771.96 g/mol
LogP10.12
Rot. Bonds9

About 2-[3-[2,4,6-trimethyl-3-(2-methylpropanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpropanoylamino)phenyl]iminoxanthen-9-yl]benzenesulfonate

2-[3-[2,4,6-trimethyl-3-(2-methylpropanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpropanoylamino)phenyl]iminoxanthen-9-yl]benzenesulfonate (PubChem CID 140877198) has the molecular formula C45H47N4O6S- and a molecular weight of 771.96 g/mol. Its IUPAC name is 2-[3-[2,4,6-trimethyl-3-(2-methylpropanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpropanoylamino)phenyl]iminoxanthen-9-yl]benzenesulfonate.

Molecular Properties

Compound Name2-[3-[2,4,6-trimethyl-3-(2-methylpropanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpropanoylamino)phenyl]iminoxanthen-9-yl]benzenesulfonate
PubChem CID140877198
Molecular FormulaC45H47N4O6S-
Molecular Weight771.96 g/mol
Exact Mass771.32
IUPAC Name2-[3-[2,4,6-trimethyl-3-(2-methylpropanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpropanoylamino)phenyl]iminoxanthen-9-yl]benzenesulfonate
SMILESCc1cc(C)c(NC(=O)C(C)C)c(C)c1/N=c1\ccc2c(-c3ccccc3S(=O)(=O)[O-])c3ccc(Nc4c(C)cc(C)c(NC(=O)C(C)C)c4C)cc3oc-2c1
InChIInChI=1S/C45H48N4O6S/c1-23(2)44(50)48-42-27(7)19-25(5)40(29(42)9)46-31-15-17-33-36(21-31)55-37-22-32(16-18-34(37)39(33)35-13-11-12-14-38(35)56(52,53)54)47-41-26(6)20-28(8)43(30(41)10)49-45(51)24(3)4/h11-24,46H,1-10H3,(H,48,50)(H,49,51)(H,52,53,54)/p-1/b47-32+
InChIKeyPMJOHUOYGXSTCQ-IUQVKIOSSA-M
XLogP10.12
TPSA152.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.96
LogP ≤ 510.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 21301968
sodium 3-[[9-(2-carboxyphenyl)-6-(2,4,6-trimethylphenyl)iminoxanthen-3-yl]amino]-2,4,6-trimethylbenzenesulfonate
CID 23693576
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-[3-(3-methoxysulfonyl-2,4,6-trimethylphenyl)imino-6-[2,4,6-trimethyl-3-(sulfomethyl)anilino]xanthen-9-yl]benzenesulfonic acid
CID 159580323
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
2-[3-amino-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 130206640
2-[6-[3-(hexanoylamino)-2,4,6-trimethylanilino]-3-[3-(hexanoylamino)-2,4,6-trimethylphenyl]azaniumylidene-2-sulfoxanthen-9-yl]benzenesulfonate
CID 140891451
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
9-(2-sulfophenyl)-3-[2,4,6-trimethyl-3-(2-methylpentanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpentanoylamino)phenyl]iminoxanthene-2,7-disulfonic acid
CID 135280338
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2,4,6-trimethyl-3-(2-methylpropanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpropanoylamino)phenyl]iminoxanthen-9-yl]benzenesulfonate?
The IUPAC name of 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) is 2-[3-[2,4,6-trimethyl-3-(2-methylpropanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpropanoylamino)phenyl]iminoxanthen-9-yl]benzenesulfonate.
What is the SMILES notation for 2-[3-[2,4,6-trimethyl-3-(2-methylpropanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpropanoylamino)phenyl]iminoxanthen-9-yl]benzenesulfonate?
The canonical SMILES for 2-[3-[2,4,6-trimethyl-3-(2-methylpropanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpropanoylamino)phenyl]iminoxanthen-9-yl]benzenesulfonate is Cc1cc(C)c(NC(=O)C(C)C)c(C)c1/N=c1\ccc2c(-c3ccccc3S(=O)(=O)[O-])c3ccc(Nc4c(C)cc(C)c(NC(=O)C(C)C)c4C)cc3oc-2c1.
What is the InChIKey of 2-[3-[2,4,6-trimethyl-3-(2-methylpropanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpropanoylamino)phenyl]iminoxanthen-9-yl]benzenesulfonate?
The InChIKey is PMJOHUOYGXSTCQ-IUQVKIOSSA-M. The full InChI is InChI=1S/C45H48N4O6S/c1-23(2)44(50)48-42-27(7)19-25(5)40(29(42)9)46-31-15-17-33-36(21-31)55-37-22-32(16-18-34(37)39(33)35-13-11-12-14-38(35)56(52,53)54)47-41-26(6)20-28(8)43(30(41)10)49-45(51)24(3)4/h11-24,46H,1-10H3,(H,48,50)(H,49,51)(H,52,53,54)/p-1/b47-32+.
What are the key properties of 2-[3-[2,4,6-trimethyl-3-(2-methylpropanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpropanoylamino)phenyl]iminoxanthen-9-yl]benzenesulfonate?
2-[3-[2,4,6-trimethyl-3-(2-methylpropanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpropanoylamino)phenyl]iminoxanthen-9-yl]benzenesulfonate has a molecular weight of 771.96 g/mol, XLogP of 10.12, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2,4,6-trimethyl-3-(2-methylpropanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpropanoylamino)phenyl]iminoxanthen-9-yl]benzenesulfonate is sourced from PubChem (CID 140877198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).