[6-(2,6-diethyl-4-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-diethyl-4-methylphenyl)azanium

C41H43N2O4S+ — CID 123579874

IUPAC[6-(2,6-diethyl-4-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-diethyl-4-methylphenyl)azanium
SMILESCCc1cc(C)cc(CC)c1Nc1ccc2c(-c3ccccc3S(=O)(=O)O)c3cc/c(=[NH+]\c4c(CC)cc(C)cc4CC)cc-3oc2c1
InChIInChI=1S/C41H42N2O4S/c1-7-27-19-25(5)20-28(8-2)40(27)42-31-15-17-33-36(23-31)47-37-24-32(43-41-29(9-3)21-26(6)22-30(41)10-4)16-18-34(37)39(33)35-13-11-12-14-38(35)48(44,45)46/h11-24,42H,7-10H2,1-6H3,(H,44,45,46)/p+1/b43-32+
InChIKeyZKFYVYMAPKJWPC-WUGRJRDASA-O
MW659.87 g/mol
LogP8.37
Rot. Bonds9

About [6-(2,6-diethyl-4-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-diethyl-4-methylphenyl)azanium

[6-(2,6-diethyl-4-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-diethyl-4-methylphenyl)azanium (PubChem CID 123579874) has the molecular formula C41H43N2O4S+ and a molecular weight of 659.87 g/mol. Its IUPAC name is [6-(2,6-diethyl-4-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-diethyl-4-methylphenyl)azanium.

Molecular Properties

Compound Name[6-(2,6-diethyl-4-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-diethyl-4-methylphenyl)azanium
PubChem CID123579874
Molecular FormulaC41H43N2O4S+
Molecular Weight659.87 g/mol
Exact Mass659.29
IUPAC Name[6-(2,6-diethyl-4-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-diethyl-4-methylphenyl)azanium
SMILESCCc1cc(C)cc(CC)c1Nc1ccc2c(-c3ccccc3S(=O)(=O)O)c3cc/c(=[NH+]\c4c(CC)cc(C)cc4CC)cc-3oc2c1
InChIInChI=1S/C41H42N2O4S/c1-7-27-19-25(5)20-28(8-2)40(27)42-31-15-17-33-36(23-31)47-37-24-32(43-41-29(9-3)21-26(6)22-30(41)10-4)16-18-34(37)39(33)35-13-11-12-14-38(35)48(44,45)46/h11-24,42H,7-10H2,1-6H3,(H,44,45,46)/p+1/b43-32+
InChIKeyZKFYVYMAPKJWPC-WUGRJRDASA-O
XLogP8.37
TPSA93.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.87
LogP ≤ 58.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

[6-(2,6-dimethylanilino)-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
CID 140630516
2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 21301968
[6-(2,6-dimethylanilino)-9-[2-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
CID 140711201
[2-[3-[2-(2,2-dimethylbutanoyloxymethyl)-6-methylanilino]-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 140720549
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-phenylimino-6-(3-sulfoanilino)xanthen-9-yl]benzenesulfonic acid
CID 149003458
[9-(2-sulfamoylphenyl)xanthen-3-ylidene]-(2-sulfophenyl)azanium
CID 91083602
4-[6-(4-carboxyanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumylbenzoate
CID 147201929
[6-(2,6-dimethylanilino)-9-[2-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
CID 140765392
2-[6-[3-(hexanoylamino)-2,4,6-trimethylanilino]-3-[3-(hexanoylamino)-2,4,6-trimethylphenyl]azaniumylidene-2-sulfoxanthen-9-yl]benzenesulfonate
CID 140891451
4-[[6-(4-carboxyphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]benzoic acid
CID 147201930
[9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(2-methylanilino)xanthen-3-ylidene]-(2-methylphenyl)azanium chloride
CID 87350160

Frequently Asked Questions

What is the IUPAC name of [6-(2,6-diethyl-4-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-diethyl-4-methylphenyl)azanium?
The IUPAC name of [6-(2,6-diethyl-4-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-diethyl-4-methylphenyl)azanium (CID 123579874) is [6-(2,6-diethyl-4-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-diethyl-4-methylphenyl)azanium.
What is the SMILES notation for [6-(2,6-diethyl-4-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-diethyl-4-methylphenyl)azanium?
The canonical SMILES for [6-(2,6-diethyl-4-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-diethyl-4-methylphenyl)azanium is CCc1cc(C)cc(CC)c1Nc1ccc2c(-c3ccccc3S(=O)(=O)O)c3cc/c(=[NH+]\c4c(CC)cc(C)cc4CC)cc-3oc2c1.
What is the InChIKey of [6-(2,6-diethyl-4-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-diethyl-4-methylphenyl)azanium?
The InChIKey is ZKFYVYMAPKJWPC-WUGRJRDASA-O. The full InChI is InChI=1S/C41H42N2O4S/c1-7-27-19-25(5)20-28(8-2)40(27)42-31-15-17-33-36(23-31)47-37-24-32(43-41-29(9-3)21-26(6)22-30(41)10-4)16-18-34(37)39(33)35-13-11-12-14-38(35)48(44,45)46/h11-24,42H,7-10H2,1-6H3,(H,44,45,46)/p+1/b43-32+.
What are the key properties of [6-(2,6-diethyl-4-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-diethyl-4-methylphenyl)azanium?
[6-(2,6-diethyl-4-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-diethyl-4-methylphenyl)azanium has a molecular weight of 659.87 g/mol, XLogP of 8.37, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,6-diethyl-4-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-diethyl-4-methylphenyl)azanium is sourced from PubChem (CID 123579874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).