2-[(Z)-[4-(dibutylamino)-3-methylphenyl]-(4-dibutylazaniumylidene-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate

C37H52N2O3S — CID 155613058

About 2-[(Z)-[4-(dibutylamino)-3-methylphenyl]-(4-dibutylazaniumylidene-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate

2-[(Z)-[4-(dibutylamino)-3-methylphenyl]-(4-dibutylazaniumylidene-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate (PubChem CID 155613058) has the molecular formula C37H52N2O3S and a molecular weight of 604.90 g/mol. Its IUPAC name is 2-[(Z)-[4-(dibutylamino)-3-methylphenyl]-(4-dibutylazaniumylidene-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate.

Molecular Properties

• Compound Name: 2-[(Z)-[4-(dibutylamino)-3-methylphenyl]-(4-dibutylazaniumylidene-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
• PubChem CID: 155613058
• Molecular Formula: C37H52N2O3S
• Molecular Weight: 604.90 g/mol
• Exact Mass: 604.37
• IUPAC Name: 2-[(Z)-[4-(dibutylamino)-3-methylphenyl]-(4-dibutylazaniumylidene-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
• SMILES: CCCCN(CCCC)c1ccc(/C(=C2\C=CC(=[N+](CCCC)CCCC)C(C)=C2)c2ccccc2S(=O)(=O)[O-])cc1C
• InChI: InChI=1S/C37H52N2O3S/c1-7-11-23-38(24-12-8-2)34-21-19-31(27-29(34)5)37(33-17-15-16-18-36(33)43(40,41)42)32-20-22-35(30(6)28-32)39(25-13-9-3)26-14-10-4/h15-22,27-28H,7-14,23-26H2,1-6H3
• InChIKey: CWJRWEVJFFNINH-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 63.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.90
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 2-[(Z)-[4-(dibutylamino)-3-methylphenyl]-(4-dibutylazaniumylidene-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate?

The IUPAC name of 2-[(Z)-[4-(dibutylamino)-3-methylphenyl]-(4-dibutylazaniumylidene-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate (CID 155613058) is 2-[(Z)-[4-(dibutylamino)-3-methylphenyl]-(4-dibutylazaniumylidene-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate.

What is the SMILES notation for 2-[(Z)-[4-(dibutylamino)-3-methylphenyl]-(4-dibutylazaniumylidene-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate?

The canonical SMILES for 2-[(Z)-[4-(dibutylamino)-3-methylphenyl]-(4-dibutylazaniumylidene-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate is CCCCN(CCCC)c1ccc(/C(=C2\C=CC(=[N+](CCCC)CCCC)C(C)=C2)c2ccccc2S(=O)(=O)[O-])cc1C.

What is the InChIKey of 2-[(Z)-[4-(dibutylamino)-3-methylphenyl]-(4-dibutylazaniumylidene-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate?

The InChIKey is CWJRWEVJFFNINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N2O3S/c1-7-11-23-38(24-12-8-2)34-21-19-31(27-29(34)5)37(33-17-15-16-18-36(33)43(40,41)42)32-20-22-35(30(6)28-32)39(25-13-9-3)26-14-10-4/h15-22,27-28H,7-14,23-26H2,1-6H3.

What are the key properties of 2-[(Z)-[4-(dibutylamino)-3-methylphenyl]-(4-dibutylazaniumylidene-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate?

2-[(Z)-[4-(dibutylamino)-3-methylphenyl]-(4-dibutylazaniumylidene-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate has a molecular weight of 604.90 g/mol, XLogP of 8.68, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[4-(dibutylamino)-3-methylphenyl]-(4-dibutylazaniumylidene-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate is sourced from PubChem (CID 155613058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).