19-cyclopentyl-5,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene

C29H27N2+ — CID 170685151

About 19-cyclopentyl-5,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene

19-cyclopentyl-5,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene (PubChem CID 170685151) has the molecular formula C29H27N2+ and a molecular weight of 403.55 g/mol. Its IUPAC name is 19-cyclopentyl-5,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene.

Molecular Properties

• Compound Name: 19-cyclopentyl-5,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
• PubChem CID: 170685151
• Molecular Formula: C29H27N2+
• Molecular Weight: 403.55 g/mol
• Exact Mass: 403.22
• IUPAC Name: 19-cyclopentyl-5,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
• SMILES: Cc1ccc2c(c1)c1ccc(C)c3c1n2c1cc(C2CCCC2)cc2cc[n+](C)c3c21
• InChI: InChI=1S/C29H27N2/c1-17-8-11-24-23(14-17)22-10-9-18(2)26-28(22)31(24)25-16-21(19-6-4-5-7-19)15-20-12-13-30(3)29(26)27(20)25/h8-16,19H,4-7H2,1-3H3/q+1
• InChIKey: BMYUQVODUQWHTO-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.55
LogP ≤ 5	7.09
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-cyclopentyl-5,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The IUPAC name of 19-cyclopentyl-5,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene (CID 170685151) is 19-cyclopentyl-5,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene.

What is the SMILES notation for 19-cyclopentyl-5,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The canonical SMILES for 19-cyclopentyl-5,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene is Cc1ccc2c(c1)c1ccc(C)c3c1n2c1cc(C2CCCC2)cc2cc[n+](C)c3c21.

What is the InChIKey of 19-cyclopentyl-5,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The InChIKey is BMYUQVODUQWHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N2/c1-17-8-11-24-23(14-17)22-10-9-18(2)26-28(22)31(24)25-16-21(19-6-4-5-7-19)15-20-12-13-30(3)29(26)27(20)25/h8-16,19H,4-7H2,1-3H3/q+1.

What are the key properties of 19-cyclopentyl-5,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

19-cyclopentyl-5,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene has a molecular weight of 403.55 g/mol, XLogP of 7.09, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 19-cyclopentyl-5,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene is sourced from PubChem (CID 170685151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).