butyl-[4-[[4-(N-butyl-4-decoxyanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-decoxyphenyl)azanium

C59H81N2O5S+ — CID 157157826

About butyl-[4-[[4-(N-butyl-4-decoxyanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-decoxyphenyl)azanium

butyl-[4-[[4-(N-butyl-4-decoxyanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-decoxyphenyl)azanium (PubChem CID 157157826) has the molecular formula C59H81N2O5S+ and a molecular weight of 930.37 g/mol. Its IUPAC name is butyl-[4-[[4-(N-butyl-4-decoxyanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-decoxyphenyl)azanium.

Molecular Properties

• Compound Name: butyl-[4-[[4-(N-butyl-4-decoxyanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-decoxyphenyl)azanium
• PubChem CID: 157157826
• Molecular Formula: C59H81N2O5S+
• Molecular Weight: 930.37 g/mol
• Exact Mass: 929.59
• IUPAC Name: butyl-[4-[[4-(N-butyl-4-decoxyanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-decoxyphenyl)azanium
• SMILES: CCCCCCCCCCOc1ccc(N(CCCC)c2ccc(C(=C3C=CC(=[N+](CCCC)c4ccc(OCCCCCCCCCC)cc4)C=C3)c3ccccc3S(=O)(=O)O)cc2)cc1
• InChI: InChI=1S/C59H80N2O5S/c1-5-9-13-15-17-19-21-25-47-65-55-41-37-53(38-42-55)60(45-11-7-3)51-33-29-49(30-34-51)59(57-27-23-24-28-58(57)67(62,63)64)50-31-35-52(36-32-50)61(46-12-8-4)54-39-43-56(44-40-54)66-48-26-22-20-18-16-14-10-6-2/h23-24,27-44H,5-22,25-26,45-48H2,1-4H3/p+1
• InChIKey: AMAGMZGSKIKBGE-UHFFFAOYSA-O
• XLogP: 16.42
• TPSA: 79.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 32
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.37
LogP ≤ 5	16.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 butyl-[4-[[4-(N-butyl-4-decoxyanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-decoxyphenyl)azanium?

The IUPAC name of butyl-[4-[[4-(N-butyl-4-decoxyanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-decoxyphenyl)azanium (CID 157157826) is butyl-[4-[[4-(N-butyl-4-decoxyanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-decoxyphenyl)azanium.

What is the SMILES notation for butyl-[4-[[4-(N-butyl-4-decoxyanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-decoxyphenyl)azanium?

The canonical SMILES for butyl-[4-[[4-(N-butyl-4-decoxyanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-decoxyphenyl)azanium is CCCCCCCCCCOc1ccc(N(CCCC)c2ccc(C(=C3C=CC(=[N+](CCCC)c4ccc(OCCCCCCCCCC)cc4)C=C3)c3ccccc3S(=O)(=O)O)cc2)cc1.

What is the InChIKey of butyl-[4-[[4-(N-butyl-4-decoxyanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-decoxyphenyl)azanium?

The InChIKey is AMAGMZGSKIKBGE-UHFFFAOYSA-O. The full InChI is InChI=1S/C59H80N2O5S/c1-5-9-13-15-17-19-21-25-47-65-55-41-37-53(38-42-55)60(45-11-7-3)51-33-29-49(30-34-51)59(57-27-23-24-28-58(57)67(62,63)64)50-31-35-52(36-32-50)61(46-12-8-4)54-39-43-56(44-40-54)66-48-26-22-20-18-16-14-10-6-2/h23-24,27-44H,5-22,25-26,45-48H2,1-4H3/p+1.

What are the key properties of butyl-[4-[[4-(N-butyl-4-decoxyanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-decoxyphenyl)azanium?

butyl-[4-[[4-(N-butyl-4-decoxyanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-decoxyphenyl)azanium has a molecular weight of 930.37 g/mol, XLogP of 16.42, 32 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butyl-[4-[[4-(N-butyl-4-decoxyanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-decoxyphenyl)azanium is sourced from PubChem (CID 157157826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).