2-[[4-[N-butyl-4-(dipentylsulfamoyl)anilino]phenyl]-[4-[butyl-[4-(dipentylsulfamoyl)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate

C59H82N4O7S3 — CID 162457961

About 2-[[4-[N-butyl-4-(dipentylsulfamoyl)anilino]phenyl]-[4-[butyl-[4-(dipentylsulfamoyl)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate

2-[[4-[N-butyl-4-(dipentylsulfamoyl)anilino]phenyl]-[4-[butyl-[4-(dipentylsulfamoyl)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate (PubChem CID 162457961) has the molecular formula C59H82N4O7S3 and a molecular weight of 1055.53 g/mol. Its IUPAC name is 2-[[4-[N-butyl-4-(dipentylsulfamoyl)anilino]phenyl]-[4-[butyl-[4-(dipentylsulfamoyl)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate.

Molecular Properties

• Compound Name: 2-[[4-[N-butyl-4-(dipentylsulfamoyl)anilino]phenyl]-[4-[butyl-[4-(dipentylsulfamoyl)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
• PubChem CID: 162457961
• Molecular Formula: C59H82N4O7S3
• Molecular Weight: 1055.53 g/mol
• Exact Mass: 1054.53
• IUPAC Name: 2-[[4-[N-butyl-4-(dipentylsulfamoyl)anilino]phenyl]-[4-[butyl-[4-(dipentylsulfamoyl)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
• SMILES: CCCCCN(CCCCC)S(=O)(=O)c1ccc(N(CCCC)c2ccc(C(=C3C=CC(=[N+](CCCC)c4ccc(S(=O)(=O)N(CCCCC)CCCCC)cc4)C=C3)c3ccccc3S(=O)(=O)[O-])cc2)cc1
• InChI: InChI=1S/C59H82N4O7S3/c1-7-13-21-43-60(44-22-14-8-2)71(64,65)55-39-35-53(36-40-55)62(47-17-11-5)51-31-27-49(28-32-51)59(57-25-19-20-26-58(57)73(68,69)70)50-29-33-52(34-30-50)63(48-18-12-6)54-37-41-56(42-38-54)72(66,67)61(45-23-15-9-3)46-24-16-10-4/h19-20,25-42H,7-18,21-24,43-48H2,1-6H3
• InChIKey: LPEWMUAFYCJKHT-UHFFFAOYSA-N
• XLogP: 13.78
• TPSA: 138.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 32
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1055.53
LogP ≤ 5	13.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-[[4-[N-butyl-4-(dipentylsulfamoyl)anilino]phenyl]-[4-[butyl-[4-(dipentylsulfamoyl)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate?

The IUPAC name of 2-[[4-[N-butyl-4-(dipentylsulfamoyl)anilino]phenyl]-[4-[butyl-[4-(dipentylsulfamoyl)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate (CID 162457961) is 2-[[4-[N-butyl-4-(dipentylsulfamoyl)anilino]phenyl]-[4-[butyl-[4-(dipentylsulfamoyl)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate.

What is the SMILES notation for 2-[[4-[N-butyl-4-(dipentylsulfamoyl)anilino]phenyl]-[4-[butyl-[4-(dipentylsulfamoyl)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate?

The canonical SMILES for 2-[[4-[N-butyl-4-(dipentylsulfamoyl)anilino]phenyl]-[4-[butyl-[4-(dipentylsulfamoyl)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate is CCCCCN(CCCCC)S(=O)(=O)c1ccc(N(CCCC)c2ccc(C(=C3C=CC(=[N+](CCCC)c4ccc(S(=O)(=O)N(CCCCC)CCCCC)cc4)C=C3)c3ccccc3S(=O)(=O)[O-])cc2)cc1.

What is the InChIKey of 2-[[4-[N-butyl-4-(dipentylsulfamoyl)anilino]phenyl]-[4-[butyl-[4-(dipentylsulfamoyl)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate?

The InChIKey is LPEWMUAFYCJKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H82N4O7S3/c1-7-13-21-43-60(44-22-14-8-2)71(64,65)55-39-35-53(36-40-55)62(47-17-11-5)51-31-27-49(28-32-51)59(57-25-19-20-26-58(57)73(68,69)70)50-29-33-52(34-30-50)63(48-18-12-6)54-37-41-56(42-38-54)72(66,67)61(45-23-15-9-3)46-24-16-10-4/h19-20,25-42H,7-18,21-24,43-48H2,1-6H3.

What are the key properties of 2-[[4-[N-butyl-4-(dipentylsulfamoyl)anilino]phenyl]-[4-[butyl-[4-(dipentylsulfamoyl)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate?

2-[[4-[N-butyl-4-(dipentylsulfamoyl)anilino]phenyl]-[4-[butyl-[4-(dipentylsulfamoyl)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate has a molecular weight of 1055.53 g/mol, XLogP of 13.78, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[N-butyl-4-(dipentylsulfamoyl)anilino]phenyl]-[4-[butyl-[4-(dipentylsulfamoyl)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate is sourced from PubChem (CID 162457961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).