11-(4-butyl-2-methylphenyl)-7-[1-(6,6-dimethyl-1-azoniatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7,9,11-hexaen-14-yl)ethyl]-3,6,7-triethyl-6,15-dimethyl-5-aza-15-phosphatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,8(13),9,11-pentaene

C49H58N2P+ — CID 123142678

About 11-(4-butyl-2-methylphenyl)-7-[1-(6,6-dimethyl-1-azoniatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7,9,11-hexaen-14-yl)ethyl]-3,6,7-triethyl-6,15-dimethyl-5-aza-15-phosphatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,8(13),9,11-pentaene

11-(4-butyl-2-methylphenyl)-7-[1-(6,6-dimethyl-1-azoniatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7,9,11-hexaen-14-yl)ethyl]-3,6,7-triethyl-6,15-dimethyl-5-aza-15-phosphatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,8(13),9,11-pentaene (PubChem CID 123142678) has the molecular formula C49H58N2P+ and a molecular weight of 705.99 g/mol. Its IUPAC name is 11-(4-butyl-2-methylphenyl)-7-[1-(6,6-dimethyl-1-azoniatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7,9,11-hexaen-14-yl)ethyl]-3,6,7-triethyl-6,15-dimethyl-5-aza-15-phosphatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,8(13),9,11-pentaene.

Molecular Properties

• Compound Name: 11-(4-butyl-2-methylphenyl)-7-[1-(6,6-dimethyl-1-azoniatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7,9,11-hexaen-14-yl)ethyl]-3,6,7-triethyl-6,15-dimethyl-5-aza-15-phosphatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,8(13),9,11-pentaene
• PubChem CID: 123142678
• Molecular Formula: C49H58N2P+
• Molecular Weight: 705.99 g/mol
• Exact Mass: 705.43
• IUPAC Name: 11-(4-butyl-2-methylphenyl)-7-[1-(6,6-dimethyl-1-azoniatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7,9,11-hexaen-14-yl)ethyl]-3,6,7-triethyl-6,15-dimethyl-5-aza-15-phosphatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,8(13),9,11-pentaene
• SMILES: CCCCc1ccc(-c2ccc3c4c2P(C)C2=CC(CC)=CN(C24)C(C)(CC)C3(CC)C(C)C2c3cccc4c3-c3c(ccc[n+]32)C4(C)C)c(C)c1
• InChI: InChI=1S/C49H58N2P/c1-11-15-18-33-22-23-34(30(5)27-33)35-24-25-38-42-45-40(52(10)46(35)42)28-32(12-2)29-51(45)48(9,13-3)49(38,14-4)31(6)43-36-19-16-20-37-41(36)44-39(47(37,7)8)21-17-26-50(43)44/h16-17,19-29,31,43,45H,11-15,18H2,1-10H3/q+1
• InChIKey: AWDNWDJXJPUURU-UHFFFAOYSA-N
• XLogP: 11.95
• TPSA: 7.12 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.99
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-(4-butyl-2-methylphenyl)-7-[1-(6,6-dimethyl-1-azoniatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7,9,11-hexaen-14-yl)ethyl]-3,6,7-triethyl-6,15-dimethyl-5-aza-15-phosphatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,8(13),9,11-pentaene?

The IUPAC name of 11-(4-butyl-2-methylphenyl)-7-[1-(6,6-dimethyl-1-azoniatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7,9,11-hexaen-14-yl)ethyl]-3,6,7-triethyl-6,15-dimethyl-5-aza-15-phosphatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,8(13),9,11-pentaene (CID 123142678) is 11-(4-butyl-2-methylphenyl)-7-[1-(6,6-dimethyl-1-azoniatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7,9,11-hexaen-14-yl)ethyl]-3,6,7-triethyl-6,15-dimethyl-5-aza-15-phosphatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,8(13),9,11-pentaene.

What is the SMILES notation for 11-(4-butyl-2-methylphenyl)-7-[1-(6,6-dimethyl-1-azoniatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7,9,11-hexaen-14-yl)ethyl]-3,6,7-triethyl-6,15-dimethyl-5-aza-15-phosphatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,8(13),9,11-pentaene?

The canonical SMILES for 11-(4-butyl-2-methylphenyl)-7-[1-(6,6-dimethyl-1-azoniatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7,9,11-hexaen-14-yl)ethyl]-3,6,7-triethyl-6,15-dimethyl-5-aza-15-phosphatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,8(13),9,11-pentaene is CCCCc1ccc(-c2ccc3c4c2P(C)C2=CC(CC)=CN(C24)C(C)(CC)C3(CC)C(C)C2c3cccc4c3-c3c(ccc[n+]32)C4(C)C)c(C)c1.

What is the InChIKey of 11-(4-butyl-2-methylphenyl)-7-[1-(6,6-dimethyl-1-azoniatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7,9,11-hexaen-14-yl)ethyl]-3,6,7-triethyl-6,15-dimethyl-5-aza-15-phosphatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,8(13),9,11-pentaene?

The InChIKey is AWDNWDJXJPUURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58N2P/c1-11-15-18-33-22-23-34(30(5)27-33)35-24-25-38-42-45-40(52(10)46(35)42)28-32(12-2)29-51(45)48(9,13-3)49(38,14-4)31(6)43-36-19-16-20-37-41(36)44-39(47(37,7)8)21-17-26-50(43)44/h16-17,19-29,31,43,45H,11-15,18H2,1-10H3/q+1.

What are the key properties of 11-(4-butyl-2-methylphenyl)-7-[1-(6,6-dimethyl-1-azoniatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7,9,11-hexaen-14-yl)ethyl]-3,6,7-triethyl-6,15-dimethyl-5-aza-15-phosphatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,8(13),9,11-pentaene?

11-(4-butyl-2-methylphenyl)-7-[1-(6,6-dimethyl-1-azoniatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7,9,11-hexaen-14-yl)ethyl]-3,6,7-triethyl-6,15-dimethyl-5-aza-15-phosphatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,8(13),9,11-pentaene has a molecular weight of 705.99 g/mol, XLogP of 11.95, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-butyl-2-methylphenyl)-7-[1-(6,6-dimethyl-1-azoniatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7,9,11-hexaen-14-yl)ethyl]-3,6,7-triethyl-6,15-dimethyl-5-aza-15-phosphatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,8(13),9,11-pentaene is sourced from PubChem (CID 123142678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).