2-[6-[3-(hexanoylamino)-2,4,6-trimethylanilino]-3-[3-(hexanoylamino)-2,4,6-trimethylphenyl]azaniumylidene-2-sulfoxanthen-9-yl]benzenesulfonate

C49H56N4O9S2 — CID 140891451

IUPAC2-[6-[3-(hexanoylamino)-2,4,6-trimethylanilino]-3-[3-(hexanoylamino)-2,4,6-trimethylphenyl]azaniumylidene-2-sulfoxanthen-9-yl]benzenesulfonate
SMILESCCCCCC(=O)Nc1c(C)cc(C)c(Nc2ccc3c(-c4ccccc4S(=O)(=O)[O-])c4cc(S(=O)(=O)O)/c(=[NH+]/c5c(C)cc(C)c(NC(=O)CCCCC)c5C)cc-4oc3c2)c1C
InChIInChI=1S/C49H56N4O9S2/c1-9-11-13-19-43(54)52-48-30(5)23-28(3)46(32(48)7)50-34-21-22-35-39(25-34)62-40-27-38(51-47-29(4)24-31(6)49(33(47)8)53-44(55)20-14-12-10-2)42(64(59,60)61)26-37(40)45(35)36-17-15-16-18-41(36)63(56,57)58/h15-18,21-27,50H,9-14,19-20H2,1-8H3,(H,52,54)(H,53,55)(H,56,57,58)(H,59,60,61)/b51-38+
InChIKeyCHJJANMTOQZYRC-ZFXDWIKQSA-N
MW909.14 g/mol
LogP9.30
Rot. Bonds16

About 2-[6-[3-(hexanoylamino)-2,4,6-trimethylanilino]-3-[3-(hexanoylamino)-2,4,6-trimethylphenyl]azaniumylidene-2-sulfoxanthen-9-yl]benzenesulfonate

2-[6-[3-(hexanoylamino)-2,4,6-trimethylanilino]-3-[3-(hexanoylamino)-2,4,6-trimethylphenyl]azaniumylidene-2-sulfoxanthen-9-yl]benzenesulfonate (PubChem CID 140891451) has the molecular formula C49H56N4O9S2 and a molecular weight of 909.14 g/mol. Its IUPAC name is 2-[6-[3-(hexanoylamino)-2,4,6-trimethylanilino]-3-[3-(hexanoylamino)-2,4,6-trimethylphenyl]azaniumylidene-2-sulfoxanthen-9-yl]benzenesulfonate.

Molecular Properties

Compound Name2-[6-[3-(hexanoylamino)-2,4,6-trimethylanilino]-3-[3-(hexanoylamino)-2,4,6-trimethylphenyl]azaniumylidene-2-sulfoxanthen-9-yl]benzenesulfonate
PubChem CID140891451
Molecular FormulaC49H56N4O9S2
Molecular Weight909.14 g/mol
Exact Mass908.35
IUPAC Name2-[6-[3-(hexanoylamino)-2,4,6-trimethylanilino]-3-[3-(hexanoylamino)-2,4,6-trimethylphenyl]azaniumylidene-2-sulfoxanthen-9-yl]benzenesulfonate
SMILESCCCCCC(=O)Nc1c(C)cc(C)c(Nc2ccc3c(-c4ccccc4S(=O)(=O)[O-])c4cc(S(=O)(=O)O)/c(=[NH+]/c5c(C)cc(C)c(NC(=O)CCCCC)c5C)cc-4oc3c2)c1C
InChIInChI=1S/C49H56N4O9S2/c1-9-11-13-19-43(54)52-48-30(5)23-28(3)46(32(48)7)50-34-21-22-35-39(25-34)62-40-27-38(51-47-29(4)24-31(6)49(33(47)8)53-44(55)20-14-12-10-2)42(64(59,60)61)26-37(40)45(35)36-17-15-16-18-41(36)63(56,57)58/h15-18,21-27,50H,9-14,19-20H2,1-8H3,(H,52,54)(H,53,55)(H,56,57,58)(H,59,60,61)/b51-38+
InChIKeyCHJJANMTOQZYRC-ZFXDWIKQSA-N
XLogP9.30
TPSA208.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.14
LogP ≤ 59.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[6-(2,6-dimethylanilino)-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
CID 140630516
hexalithium;5-[[3-[[6-[3-[(3,5-dicarboxylatophenyl)sulfonylamino]-2,4,6-trimethylphenyl]azaniumylidene-7-sulfonato-9-(2-sulfonatophenyl)-2H-xanthen-2-id-3-yl]amino]-2,4,6-trimethylphenyl]sulfamoyl]-2-hydroxybenzene-1,3-dicarboxylate
CID 154592104
[6-(2,6-diethyl-4-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-diethyl-4-methylphenyl)azanium
CID 123579874
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
2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 21301968
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
3-hydroxy-5-[[3-[[6-[3-[(7-hydroxynaphthalen-1-yl)sulfonylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]naphthalene-2-carboxylic acid
CID 134486818
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
4-[6-(4-carboxyanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumylbenzoate
CID 147201929
2-[3-(3-methoxysulfonyl-2,4,6-trimethylphenyl)imino-6-[2,4,6-trimethyl-3-(sulfomethyl)anilino]xanthen-9-yl]benzenesulfonic acid
CID 159580323

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(hexanoylamino)-2,4,6-trimethylanilino]-3-[3-(hexanoylamino)-2,4,6-trimethylphenyl]azaniumylidene-2-sulfoxanthen-9-yl]benzenesulfonate?
The IUPAC name of 2-[6-[3-(hexanoylamino)-2,4,6-trimethylanilino]-3-[3-(hexanoylamino)-2,4,6-trimethylphenyl]azaniumylidene-2-sulfoxanthen-9-yl]benzenesulfonate (CID 140891451) is 2-[6-[3-(hexanoylamino)-2,4,6-trimethylanilino]-3-[3-(hexanoylamino)-2,4,6-trimethylphenyl]azaniumylidene-2-sulfoxanthen-9-yl]benzenesulfonate.
What is the SMILES notation for 2-[6-[3-(hexanoylamino)-2,4,6-trimethylanilino]-3-[3-(hexanoylamino)-2,4,6-trimethylphenyl]azaniumylidene-2-sulfoxanthen-9-yl]benzenesulfonate?
The canonical SMILES for 2-[6-[3-(hexanoylamino)-2,4,6-trimethylanilino]-3-[3-(hexanoylamino)-2,4,6-trimethylphenyl]azaniumylidene-2-sulfoxanthen-9-yl]benzenesulfonate is CCCCCC(=O)Nc1c(C)cc(C)c(Nc2ccc3c(-c4ccccc4S(=O)(=O)[O-])c4cc(S(=O)(=O)O)/c(=[NH+]/c5c(C)cc(C)c(NC(=O)CCCCC)c5C)cc-4oc3c2)c1C.
What is the InChIKey of 2-[6-[3-(hexanoylamino)-2,4,6-trimethylanilino]-3-[3-(hexanoylamino)-2,4,6-trimethylphenyl]azaniumylidene-2-sulfoxanthen-9-yl]benzenesulfonate?
The InChIKey is CHJJANMTOQZYRC-ZFXDWIKQSA-N. The full InChI is InChI=1S/C49H56N4O9S2/c1-9-11-13-19-43(54)52-48-30(5)23-28(3)46(32(48)7)50-34-21-22-35-39(25-34)62-40-27-38(51-47-29(4)24-31(6)49(33(47)8)53-44(55)20-14-12-10-2)42(64(59,60)61)26-37(40)45(35)36-17-15-16-18-41(36)63(56,57)58/h15-18,21-27,50H,9-14,19-20H2,1-8H3,(H,52,54)(H,53,55)(H,56,57,58)(H,59,60,61)/b51-38+.
What are the key properties of 2-[6-[3-(hexanoylamino)-2,4,6-trimethylanilino]-3-[3-(hexanoylamino)-2,4,6-trimethylphenyl]azaniumylidene-2-sulfoxanthen-9-yl]benzenesulfonate?
2-[6-[3-(hexanoylamino)-2,4,6-trimethylanilino]-3-[3-(hexanoylamino)-2,4,6-trimethylphenyl]azaniumylidene-2-sulfoxanthen-9-yl]benzenesulfonate has a molecular weight of 909.14 g/mol, XLogP of 9.30, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(hexanoylamino)-2,4,6-trimethylanilino]-3-[3-(hexanoylamino)-2,4,6-trimethylphenyl]azaniumylidene-2-sulfoxanthen-9-yl]benzenesulfonate is sourced from PubChem (CID 140891451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).