2-[[4-(dibutylamino)-3,5-diethylphenyl]-(4-dibutylazaniumylidene-3,5-diethylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate

C43H64N2O3S — CID 155613045

About 2-[[4-(dibutylamino)-3,5-diethylphenyl]-(4-dibutylazaniumylidene-3,5-diethylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate

2-[[4-(dibutylamino)-3,5-diethylphenyl]-(4-dibutylazaniumylidene-3,5-diethylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate (PubChem CID 155613045) has the molecular formula C43H64N2O3S and a molecular weight of 689.06 g/mol. Its IUPAC name is 2-[[4-(dibutylamino)-3,5-diethylphenyl]-(4-dibutylazaniumylidene-3,5-diethylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate.

Molecular Properties

• Compound Name: 2-[[4-(dibutylamino)-3,5-diethylphenyl]-(4-dibutylazaniumylidene-3,5-diethylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
• PubChem CID: 155613045
• Molecular Formula: C43H64N2O3S
• Molecular Weight: 689.06 g/mol
• Exact Mass: 688.46
• IUPAC Name: 2-[[4-(dibutylamino)-3,5-diethylphenyl]-(4-dibutylazaniumylidene-3,5-diethylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
• SMILES: CCCCN(CCCC)c1c(CC)cc(C(=C2C=C(CC)C(=[N+](CCCC)CCCC)C(CC)=C2)c2ccccc2S(=O)(=O)[O-])cc1CC
• InChI: InChI=1S/C43H64N2O3S/c1-9-17-25-44(26-18-10-2)42-33(13-5)29-37(30-34(42)14-6)41(39-23-21-22-24-40(39)49(46,47)48)38-31-35(15-7)43(36(16-8)32-38)45(27-19-11-3)28-20-12-4/h21-24,29-32H,9-20,25-28H2,1-8H3
• InChIKey: SHTZCVZCLPTRES-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 63.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.06
LogP ≤ 5	10.66
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-[[4-(dibutylamino)-3,5-diethylphenyl]-(4-dibutylazaniumylidene-3,5-diethylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate?

The IUPAC name of 2-[[4-(dibutylamino)-3,5-diethylphenyl]-(4-dibutylazaniumylidene-3,5-diethylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate (CID 155613045) is 2-[[4-(dibutylamino)-3,5-diethylphenyl]-(4-dibutylazaniumylidene-3,5-diethylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate.

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

The canonical SMILES for 2-[[4-(dibutylamino)-3,5-diethylphenyl]-(4-dibutylazaniumylidene-3,5-diethylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate is CCCCN(CCCC)c1c(CC)cc(C(=C2C=C(CC)C(=[N+](CCCC)CCCC)C(CC)=C2)c2ccccc2S(=O)(=O)[O-])cc1CC.

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

The InChIKey is SHTZCVZCLPTRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H64N2O3S/c1-9-17-25-44(26-18-10-2)42-33(13-5)29-37(30-34(42)14-6)41(39-23-21-22-24-40(39)49(46,47)48)38-31-35(15-7)43(36(16-8)32-38)45(27-19-11-3)28-20-12-4/h21-24,29-32H,9-20,25-28H2,1-8H3.

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

2-[[4-(dibutylamino)-3,5-diethylphenyl]-(4-dibutylazaniumylidene-3,5-diethylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate has a molecular weight of 689.06 g/mol, XLogP of 10.66, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(dibutylamino)-3,5-diethylphenyl]-(4-dibutylazaniumylidene-3,5-diethylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate is sourced from PubChem (CID 155613045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).