[4-[[4-[N-(carboxymethyl)-2,4,6-trimethylanilino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-(2,4,6-trimethyl-3-sulfophenyl)azanium

C40H41N2O8S2+ — CID 158841338

About [4-[[4-[N-(carboxymethyl)-2,4,6-trimethylanilino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-(2,4,6-trimethyl-3-sulfophenyl)azanium

[4-[[4-[N-(carboxymethyl)-2,4,6-trimethylanilino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-(2,4,6-trimethyl-3-sulfophenyl)azanium (PubChem CID 158841338) has the molecular formula C40H41N2O8S2+ and a molecular weight of 741.91 g/mol. Its IUPAC name is [4-[[4-[N-(carboxymethyl)-2,4,6-trimethylanilino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-(2,4,6-trimethyl-3-sulfophenyl)azanium.

Molecular Properties

• Compound Name: [4-[[4-[N-(carboxymethyl)-2,4,6-trimethylanilino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-(2,4,6-trimethyl-3-sulfophenyl)azanium
• PubChem CID: 158841338
• Molecular Formula: C40H41N2O8S2+
• Molecular Weight: 741.91 g/mol
• Exact Mass: 741.23
• IUPAC Name: [4-[[4-[N-(carboxymethyl)-2,4,6-trimethylanilino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-(2,4,6-trimethyl-3-sulfophenyl)azanium
• SMILES: Cc1cc(C)c(N(CC(=O)O)c2ccc(C(=C3C=CC(=[N+](C)c4c(C)cc(C)c(S(=O)(=O)O)c4C)C=C3)c3ccccc3S(=O)(=O)O)cc2)c(C)c1
• InChI: InChI=1S/C40H40N2O8S2/c1-24-20-25(2)38(26(3)21-24)42(23-36(43)44)33-18-14-31(15-19-33)37(34-10-8-9-11-35(34)51(45,46)47)30-12-16-32(17-13-30)41(7)39-27(4)22-28(5)40(29(39)6)52(48,49)50/h8-22H,23H2,1-7H3,(H2-,43,44,45,46,47,48,49,50)/p+1
• InChIKey: GOKSTXNINFMSDF-UHFFFAOYSA-O
• XLogP: 7.60
• TPSA: 152.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.91
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[N-(carboxymethyl)-2,4,6-trimethylanilino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-(2,4,6-trimethyl-3-sulfophenyl)azanium?

The IUPAC name of [4-[[4-[N-(carboxymethyl)-2,4,6-trimethylanilino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-(2,4,6-trimethyl-3-sulfophenyl)azanium (CID 158841338) is [4-[[4-[N-(carboxymethyl)-2,4,6-trimethylanilino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-(2,4,6-trimethyl-3-sulfophenyl)azanium.

What is the SMILES notation for [4-[[4-[N-(carboxymethyl)-2,4,6-trimethylanilino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-(2,4,6-trimethyl-3-sulfophenyl)azanium?

The canonical SMILES for [4-[[4-[N-(carboxymethyl)-2,4,6-trimethylanilino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-(2,4,6-trimethyl-3-sulfophenyl)azanium is Cc1cc(C)c(N(CC(=O)O)c2ccc(C(=C3C=CC(=[N+](C)c4c(C)cc(C)c(S(=O)(=O)O)c4C)C=C3)c3ccccc3S(=O)(=O)O)cc2)c(C)c1.

What is the InChIKey of [4-[[4-[N-(carboxymethyl)-2,4,6-trimethylanilino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-(2,4,6-trimethyl-3-sulfophenyl)azanium?

The InChIKey is GOKSTXNINFMSDF-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H40N2O8S2/c1-24-20-25(2)38(26(3)21-24)42(23-36(43)44)33-18-14-31(15-19-33)37(34-10-8-9-11-35(34)51(45,46)47)30-12-16-32(17-13-30)41(7)39-27(4)22-28(5)40(29(39)6)52(48,49)50/h8-22H,23H2,1-7H3,(H2-,43,44,45,46,47,48,49,50)/p+1.

What are the key properties of [4-[[4-[N-(carboxymethyl)-2,4,6-trimethylanilino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-(2,4,6-trimethyl-3-sulfophenyl)azanium?

[4-[[4-[N-(carboxymethyl)-2,4,6-trimethylanilino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-(2,4,6-trimethyl-3-sulfophenyl)azanium has a molecular weight of 741.91 g/mol, XLogP of 7.60, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[N-(carboxymethyl)-2,4,6-trimethylanilino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-(2,4,6-trimethyl-3-sulfophenyl)azanium is sourced from PubChem (CID 158841338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).