19-(cyclopentylmethyl)-3,10,11,14-tetramethyl-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

C31H31N2+ — CID 166029471

About 19-(cyclopentylmethyl)-3,10,11,14-tetramethyl-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-(cyclopentylmethyl)-3,10,11,14-tetramethyl-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 166029471) has the molecular formula C31H31N2+ and a molecular weight of 431.60 g/mol. Its IUPAC name is 19-(cyclopentylmethyl)-3,10,11,14-tetramethyl-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-(cyclopentylmethyl)-3,10,11,14-tetramethyl-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: 166029471
• Molecular Formula: C31H31N2+
• Molecular Weight: 431.60 g/mol
• Exact Mass: 431.25
• IUPAC Name: 19-(cyclopentylmethyl)-3,10,11,14-tetramethyl-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: Cc1cc2c3cccc(C)c3n3c4cc(CC5CCCC5)cc5cc[n+](C)c(c(c1C)c23)c54
• InChI: InChI=1S/C31H31N2/c1-18-8-7-11-24-25-14-19(2)20(3)27-30(25)33(29(18)24)26-17-22(15-21-9-5-6-10-21)16-23-12-13-32(4)31(27)28(23)26/h7-8,11-14,16-17,21H,5-6,9-10,15H2,1-4H3/q+1
• InChIKey: KJNKEJIJEVDXJS-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.60
LogP ≤ 5	7.47
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-(cyclopentylmethyl)-3,10,11,14-tetramethyl-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-(cyclopentylmethyl)-3,10,11,14-tetramethyl-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 166029471) is 19-(cyclopentylmethyl)-3,10,11,14-tetramethyl-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-(cyclopentylmethyl)-3,10,11,14-tetramethyl-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-(cyclopentylmethyl)-3,10,11,14-tetramethyl-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 Cc1cc2c3cccc(C)c3n3c4cc(CC5CCCC5)cc5cc[n+](C)c(c(c1C)c23)c54.

What is the InChIKey of 19-(cyclopentylmethyl)-3,10,11,14-tetramethyl-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 KJNKEJIJEVDXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N2/c1-18-8-7-11-24-25-14-19(2)20(3)27-30(25)33(29(18)24)26-17-22(15-21-9-5-6-10-21)16-23-12-13-32(4)31(27)28(23)26/h7-8,11-14,16-17,21H,5-6,9-10,15H2,1-4H3/q+1.

What are the key properties of 19-(cyclopentylmethyl)-3,10,11,14-tetramethyl-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-(cyclopentylmethyl)-3,10,11,14-tetramethyl-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 431.60 g/mol, XLogP of 7.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(cyclopentylmethyl)-3,10,11,14-tetramethyl-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 166029471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).