[4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxyphenyl)-(2-fluorosulfonylethyl)azanium

C49H53FN3O9S3+ — CID 134189851

About [4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxyphenyl)-(2-fluorosulfonylethyl)azanium

[4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxyphenyl)-(2-fluorosulfonylethyl)azanium (PubChem CID 134189851) has the molecular formula C49H53FN3O9S3+ and a molecular weight of 943.17 g/mol. Its IUPAC name is [4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxyphenyl)-(2-fluorosulfonylethyl)azanium.

Molecular Properties

• Compound Name: [4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxyphenyl)-(2-fluorosulfonylethyl)azanium
• PubChem CID: 134189851
• Molecular Formula: C49H53FN3O9S3+
• Molecular Weight: 943.17 g/mol
• Exact Mass: 942.29
• IUPAC Name: [4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxyphenyl)-(2-fluorosulfonylethyl)azanium
• SMILES: CCOc1ccc([N+](CCS(=O)(=O)F)=C2C=CC(=C(c3ccc(N(CC)Cc4cccc(S(=O)(=O)O)c4)cc3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)O)c4)cc3C)C=C2)cc1
• InChI: InChI=1S/C49H52FN3O9S3/c1-6-51(33-37-11-9-13-45(31-37)64(56,57)58)42-21-25-47(35(4)29-42)49(48-26-22-43(30-36(48)5)52(7-2)34-38-12-10-14-46(32-38)65(59,60)61)39-15-17-40(18-16-39)53(27-28-63(50,54)55)41-19-23-44(24-20-41)62-8-3/h9-26,29-32H,6-8,27-28,33-34H2,1-5H3,(H-,56,57,58,59,60,61)/p+1
• InChIKey: PVTVSRATPVPPOY-UHFFFAOYSA-O
• XLogP: 9.26
• TPSA: 161.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.17
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxyphenyl)-(2-fluorosulfonylethyl)azanium?

The IUPAC name of [4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxyphenyl)-(2-fluorosulfonylethyl)azanium (CID 134189851) is [4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxyphenyl)-(2-fluorosulfonylethyl)azanium.

What is the SMILES notation for [4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxyphenyl)-(2-fluorosulfonylethyl)azanium?

The canonical SMILES for [4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxyphenyl)-(2-fluorosulfonylethyl)azanium is CCOc1ccc([N+](CCS(=O)(=O)F)=C2C=CC(=C(c3ccc(N(CC)Cc4cccc(S(=O)(=O)O)c4)cc3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)O)c4)cc3C)C=C2)cc1.

What is the InChIKey of [4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxyphenyl)-(2-fluorosulfonylethyl)azanium?

The InChIKey is PVTVSRATPVPPOY-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H52FN3O9S3/c1-6-51(33-37-11-9-13-45(31-37)64(56,57)58)42-21-25-47(35(4)29-42)49(48-26-22-43(30-36(48)5)52(7-2)34-38-12-10-14-46(32-38)65(59,60)61)39-15-17-40(18-16-39)53(27-28-63(50,54)55)41-19-23-44(24-20-41)62-8-3/h9-26,29-32H,6-8,27-28,33-34H2,1-5H3,(H-,56,57,58,59,60,61)/p+1.

What are the key properties of [4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxyphenyl)-(2-fluorosulfonylethyl)azanium?

[4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxyphenyl)-(2-fluorosulfonylethyl)azanium has a molecular weight of 943.17 g/mol, XLogP of 9.26, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxyphenyl)-(2-fluorosulfonylethyl)azanium is sourced from PubChem (CID 134189851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).