butyl-[4-[[4-(N-butyl-2,6-dimethylanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,6-dimethylphenyl)azanium

C43H49N2O3S+ — CID 158976094

About butyl-[4-[[4-(N-butyl-2,6-dimethylanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,6-dimethylphenyl)azanium

butyl-[4-[[4-(N-butyl-2,6-dimethylanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,6-dimethylphenyl)azanium (PubChem CID 158976094) has the molecular formula C43H49N2O3S+ and a molecular weight of 673.94 g/mol. Its IUPAC name is butyl-[4-[[4-(N-butyl-2,6-dimethylanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,6-dimethylphenyl)azanium.

Molecular Properties

• Compound Name: butyl-[4-[[4-(N-butyl-2,6-dimethylanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,6-dimethylphenyl)azanium
• PubChem CID: 158976094
• Molecular Formula: C43H49N2O3S+
• Molecular Weight: 673.94 g/mol
• Exact Mass: 673.35
• IUPAC Name: butyl-[4-[[4-(N-butyl-2,6-dimethylanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,6-dimethylphenyl)azanium
• SMILES: CCCCN(c1ccc(C(=C2C=CC(=[N+](CCCC)c3c(C)cccc3C)C=C2)c2ccccc2S(=O)(=O)O)cc1)c1c(C)cccc1C
• InChI: InChI=1S/C43H48N2O3S/c1-7-9-29-44(42-31(3)15-13-16-32(42)4)37-25-21-35(22-26-37)41(39-19-11-12-20-40(39)49(46,47)48)36-23-27-38(28-24-36)45(30-10-8-2)43-33(5)17-14-18-34(43)6/h11-28H,7-10,29-30H2,1-6H3/p+1
• InChIKey: FCVVYYAGCIARFZ-UHFFFAOYSA-O
• XLogP: 10.62
• TPSA: 60.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.94
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 butyl-[4-[[4-(N-butyl-2,6-dimethylanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,6-dimethylphenyl)azanium?

The IUPAC name of butyl-[4-[[4-(N-butyl-2,6-dimethylanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,6-dimethylphenyl)azanium (CID 158976094) is butyl-[4-[[4-(N-butyl-2,6-dimethylanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,6-dimethylphenyl)azanium.

What is the SMILES notation for butyl-[4-[[4-(N-butyl-2,6-dimethylanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,6-dimethylphenyl)azanium?

The canonical SMILES for butyl-[4-[[4-(N-butyl-2,6-dimethylanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,6-dimethylphenyl)azanium is CCCCN(c1ccc(C(=C2C=CC(=[N+](CCCC)c3c(C)cccc3C)C=C2)c2ccccc2S(=O)(=O)O)cc1)c1c(C)cccc1C.

What is the InChIKey of butyl-[4-[[4-(N-butyl-2,6-dimethylanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,6-dimethylphenyl)azanium?

The InChIKey is FCVVYYAGCIARFZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H48N2O3S/c1-7-9-29-44(42-31(3)15-13-16-32(42)4)37-25-21-35(22-26-37)41(39-19-11-12-20-40(39)49(46,47)48)36-23-27-38(28-24-36)45(30-10-8-2)43-33(5)17-14-18-34(43)6/h11-28H,7-10,29-30H2,1-6H3/p+1.

What are the key properties of butyl-[4-[[4-(N-butyl-2,6-dimethylanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,6-dimethylphenyl)azanium?

butyl-[4-[[4-(N-butyl-2,6-dimethylanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,6-dimethylphenyl)azanium has a molecular weight of 673.94 g/mol, XLogP of 10.62, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for butyl-[4-[[4-(N-butyl-2,6-dimethylanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,6-dimethylphenyl)azanium is sourced from PubChem (CID 158976094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).