3-carboxypropyl-[4-[3-[4-(2,4-dimethyl-N-pent-4-enylanilino)-2-methylphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)azanium

C42H45N2O4+ — CID 155054998

About 3-carboxypropyl-[4-[3-[4-(2,4-dimethyl-N-pent-4-enylanilino)-2-methylphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)azanium

3-carboxypropyl-[4-[3-[4-(2,4-dimethyl-N-pent-4-enylanilino)-2-methylphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)azanium (PubChem CID 155054998) has the molecular formula C42H45N2O4+ and a molecular weight of 641.83 g/mol. Its IUPAC name is 3-carboxypropyl-[4-[3-[4-(2,4-dimethyl-N-pent-4-enylanilino)-2-methylphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)azanium.

Molecular Properties

• Compound Name: 3-carboxypropyl-[4-[3-[4-(2,4-dimethyl-N-pent-4-enylanilino)-2-methylphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)azanium
• PubChem CID: 155054998
• Molecular Formula: C42H45N2O4+
• Molecular Weight: 641.83 g/mol
• Exact Mass: 641.34
• IUPAC Name: 3-carboxypropyl-[4-[3-[4-(2,4-dimethyl-N-pent-4-enylanilino)-2-methylphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)azanium
• SMILES: C=CCCCN(c1ccc(C2=C(O)C(=C3C=CC(=[N+](CCCC(=O)O)c4ccc(C)cc4C)C=C3)C2=O)c(C)c1)c1ccc(C)cc1C
• InChI: InChI=1S/C42H44N2O4/c1-7-8-9-22-44(37-21-13-28(3)25-31(37)6)34-18-19-35(29(4)26-34)40-41(47)39(42(40)48)32-14-16-33(17-15-32)43(23-10-11-38(45)46)36-20-12-27(2)24-30(36)5/h7,12-21,24-26H,1,8-11,22-23H2,2-6H3,(H-,45,46,47,48)/p+1
• InChIKey: CMHWUPNERIKJGV-UHFFFAOYSA-O
• XLogP: 9.26
• TPSA: 80.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.83
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-carboxypropyl-[4-[3-[4-(2,4-dimethyl-N-pent-4-enylanilino)-2-methylphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)azanium?

The IUPAC name of 3-carboxypropyl-[4-[3-[4-(2,4-dimethyl-N-pent-4-enylanilino)-2-methylphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)azanium (CID 155054998) is 3-carboxypropyl-[4-[3-[4-(2,4-dimethyl-N-pent-4-enylanilino)-2-methylphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)azanium.

What is the SMILES notation for 3-carboxypropyl-[4-[3-[4-(2,4-dimethyl-N-pent-4-enylanilino)-2-methylphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)azanium?

The canonical SMILES for 3-carboxypropyl-[4-[3-[4-(2,4-dimethyl-N-pent-4-enylanilino)-2-methylphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)azanium is C=CCCCN(c1ccc(C2=C(O)C(=C3C=CC(=[N+](CCCC(=O)O)c4ccc(C)cc4C)C=C3)C2=O)c(C)c1)c1ccc(C)cc1C.

What is the InChIKey of 3-carboxypropyl-[4-[3-[4-(2,4-dimethyl-N-pent-4-enylanilino)-2-methylphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)azanium?

The InChIKey is CMHWUPNERIKJGV-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H44N2O4/c1-7-8-9-22-44(37-21-13-28(3)25-31(37)6)34-18-19-35(29(4)26-34)40-41(47)39(42(40)48)32-14-16-33(17-15-32)43(23-10-11-38(45)46)36-20-12-27(2)24-30(36)5/h7,12-21,24-26H,1,8-11,22-23H2,2-6H3,(H-,45,46,47,48)/p+1.

What are the key properties of 3-carboxypropyl-[4-[3-[4-(2,4-dimethyl-N-pent-4-enylanilino)-2-methylphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)azanium?

3-carboxypropyl-[4-[3-[4-(2,4-dimethyl-N-pent-4-enylanilino)-2-methylphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)azanium has a molecular weight of 641.83 g/mol, XLogP of 9.26, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-carboxypropyl-[4-[3-[4-(2,4-dimethyl-N-pent-4-enylanilino)-2-methylphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)azanium is sourced from PubChem (CID 155054998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).