19-cyclohexyl-10,11,14-trimethyl-6-phenyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene

C36H33N2+ — CID 166029963

About 19-cyclohexyl-10,11,14-trimethyl-6-phenyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene

19-cyclohexyl-10,11,14-trimethyl-6-phenyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene (PubChem CID 166029963) has the molecular formula C36H33N2+ and a molecular weight of 493.67 g/mol. Its IUPAC name is 19-cyclohexyl-10,11,14-trimethyl-6-phenyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene.

Molecular Properties

• Compound Name: 19-cyclohexyl-10,11,14-trimethyl-6-phenyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene
• PubChem CID: 166029963
• Molecular Formula: C36H33N2+
• Molecular Weight: 493.67 g/mol
• Exact Mass: 493.26
• IUPAC Name: 19-cyclohexyl-10,11,14-trimethyl-6-phenyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene
• SMILES: Cc1cc2c3c(-c4ccccc4)cccc3n3c4cc(C5CCCCC5)cc5cc[n+](C)c(c(c1C)c23)c54
• InChI: InChI=1S/C36H33N2/c1-22-19-29-34-28(25-13-8-5-9-14-25)15-10-16-30(34)38-31-21-27(24-11-6-4-7-12-24)20-26-17-18-37(3)36(33(26)31)32(23(22)2)35(29)38/h5,8-10,13-21,24H,4,6-7,11-12H2,1-3H3/q+1
• InChIKey: HXAPAOGLYIWXGS-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.67
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-10,11,14-trimethyl-6-phenyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene?

The IUPAC name of 19-cyclohexyl-10,11,14-trimethyl-6-phenyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene (CID 166029963) is 19-cyclohexyl-10,11,14-trimethyl-6-phenyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene.

What is the SMILES notation for 19-cyclohexyl-10,11,14-trimethyl-6-phenyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene?

The canonical SMILES for 19-cyclohexyl-10,11,14-trimethyl-6-phenyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene is Cc1cc2c3c(-c4ccccc4)cccc3n3c4cc(C5CCCCC5)cc5cc[n+](C)c(c(c1C)c23)c54.

What is the InChIKey of 19-cyclohexyl-10,11,14-trimethyl-6-phenyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene?

The InChIKey is HXAPAOGLYIWXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N2/c1-22-19-29-34-28(25-13-8-5-9-14-25)15-10-16-30(34)38-31-21-27(24-11-6-4-7-12-24)20-26-17-18-37(3)36(33(26)31)32(23(22)2)35(29)38/h5,8-10,13-21,24H,4,6-7,11-12H2,1-3H3/q+1.

What are the key properties of 19-cyclohexyl-10,11,14-trimethyl-6-phenyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene?

19-cyclohexyl-10,11,14-trimethyl-6-phenyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene has a molecular weight of 493.67 g/mol, XLogP of 9.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 19-cyclohexyl-10,11,14-trimethyl-6-phenyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene is sourced from PubChem (CID 166029963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).