15-(4,4-dimethylcyclohexyl)-3,12,20-trimethyl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

C29H32N3+ — CID 164723257

About 15-(4,4-dimethylcyclohexyl)-3,12,20-trimethyl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

15-(4,4-dimethylcyclohexyl)-3,12,20-trimethyl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (PubChem CID 164723257) has the molecular formula C29H32N3+ and a molecular weight of 422.60 g/mol. Its IUPAC name is 15-(4,4-dimethylcyclohexyl)-3,12,20-trimethyl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.

Molecular Properties

• Compound Name: 15-(4,4-dimethylcyclohexyl)-3,12,20-trimethyl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
• PubChem CID: 164723257
• Molecular Formula: C29H32N3+
• Molecular Weight: 422.60 g/mol
• Exact Mass: 422.26
• IUPAC Name: 15-(4,4-dimethylcyclohexyl)-3,12,20-trimethyl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
• SMILES: Cc1c2c(cc3ccccc13)N(C)c1cc(C3CCC(C)(C)CC3)cc3nc[n+](C)c-2c13
• InChI: InChI=1S/C29H32N3/c1-18-22-9-7-6-8-20(22)15-24-26(18)28-27-23(30-17-31(28)4)14-21(16-25(27)32(24)5)19-10-12-29(2,3)13-11-19/h6-9,14-17,19H,10-13H2,1-5H3/q+1
• InChIKey: RMEIBTMFYWSTDQ-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 20.01 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.60
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-(4,4-dimethylcyclohexyl)-3,12,20-trimethyl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

The IUPAC name of 15-(4,4-dimethylcyclohexyl)-3,12,20-trimethyl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (CID 164723257) is 15-(4,4-dimethylcyclohexyl)-3,12,20-trimethyl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.

What is the SMILES notation for 15-(4,4-dimethylcyclohexyl)-3,12,20-trimethyl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

The canonical SMILES for 15-(4,4-dimethylcyclohexyl)-3,12,20-trimethyl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is Cc1c2c(cc3ccccc13)N(C)c1cc(C3CCC(C)(C)CC3)cc3nc[n+](C)c-2c13.

What is the InChIKey of 15-(4,4-dimethylcyclohexyl)-3,12,20-trimethyl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

The InChIKey is RMEIBTMFYWSTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N3/c1-18-22-9-7-6-8-20(22)15-24-26(18)28-27-23(30-17-31(28)4)14-21(16-25(27)32(24)5)19-10-12-29(2,3)13-11-19/h6-9,14-17,19H,10-13H2,1-5H3/q+1.

What are the key properties of 15-(4,4-dimethylcyclohexyl)-3,12,20-trimethyl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

15-(4,4-dimethylcyclohexyl)-3,12,20-trimethyl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene has a molecular weight of 422.60 g/mol, XLogP of 6.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4,4-dimethylcyclohexyl)-3,12,20-trimethyl-12,18-diaza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is sourced from PubChem (CID 164723257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).