19-cyclopentyl-4,5,10,11,14-pentamethyl-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

C31H31N2+ — CID 166029404

About 19-cyclopentyl-4,5,10,11,14-pentamethyl-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-4,5,10,11,14-pentamethyl-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 166029404) has the molecular formula C31H31N2+ and a molecular weight of 431.60 g/mol. Its IUPAC name is 19-cyclopentyl-4,5,10,11,14-pentamethyl-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-4,5,10,11,14-pentamethyl-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: 166029404
• Molecular Formula: C31H31N2+
• Molecular Weight: 431.60 g/mol
• Exact Mass: 431.25
• IUPAC Name: 19-cyclopentyl-4,5,10,11,14-pentamethyl-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: Cc1cc2c3cc(C)c(C)c4c3n(c2cc1C)c1cc(C2CCCC2)cc2cc[n+](C)c4c21
• InChI: InChI=1S/C31H31N2/c1-17-12-24-25-13-19(3)20(4)28-30(25)33(26(24)14-18(17)2)27-16-23(21-8-6-7-9-21)15-22-10-11-32(5)31(28)29(22)27/h10-16,21H,6-9H2,1-5H3/q+1
• InChIKey: WFXMSGSIFITFMZ-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.60
LogP ≤ 5	7.71
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-4,5,10,11,14-pentamethyl-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-4,5,10,11,14-pentamethyl-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 166029404) is 19-cyclopentyl-4,5,10,11,14-pentamethyl-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-4,5,10,11,14-pentamethyl-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-4,5,10,11,14-pentamethyl-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 Cc1cc2c3cc(C)c(C)c4c3n(c2cc1C)c1cc(C2CCCC2)cc2cc[n+](C)c4c21.

What is the InChIKey of 19-cyclopentyl-4,5,10,11,14-pentamethyl-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 WFXMSGSIFITFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N2/c1-17-12-24-25-13-19(3)20(4)28-30(25)33(26(24)14-18(17)2)27-16-23(21-8-6-7-9-21)15-22-10-11-32(5)31(28)29(22)27/h10-16,21H,6-9H2,1-5H3/q+1.

What are the key properties of 19-cyclopentyl-4,5,10,11,14-pentamethyl-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-4,5,10,11,14-pentamethyl-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 431.60 g/mol, XLogP of 7.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 19-cyclopentyl-4,5,10,11,14-pentamethyl-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 166029404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).