4-cyclopentyl-24-(2,2-dimethylpropyl)-14,17,21-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene

C38H39N2+ — CID 170233600

About 4-cyclopentyl-24-(2,2-dimethylpropyl)-14,17,21-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene

4-cyclopentyl-24-(2,2-dimethylpropyl)-14,17,21-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene (PubChem CID 170233600) has the molecular formula C38H39N2+ and a molecular weight of 523.74 g/mol. Its IUPAC name is 4-cyclopentyl-24-(2,2-dimethylpropyl)-14,17,21-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene.

Molecular Properties

• Compound Name: 4-cyclopentyl-24-(2,2-dimethylpropyl)-14,17,21-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
• PubChem CID: 170233600
• Molecular Formula: C38H39N2+
• Molecular Weight: 523.74 g/mol
• Exact Mass: 523.31
• IUPAC Name: 4-cyclopentyl-24-(2,2-dimethylpropyl)-14,17,21-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
• SMILES: Cc1ccc2c(C)c3c(c(CC(C)(C)C)c2c1)n1c2cc(C4CCCC4)ccc2c2ccc4cc[n+](C)c3c4c21
• InChI: InChI=1S/C38H39N2/c1-22-11-14-27-23(2)33-36(31(30(27)19-22)21-38(3,4)5)40-32-20-26(24-9-7-8-10-24)13-15-28(32)29-16-12-25-17-18-39(6)37(33)34(25)35(29)40/h11-20,24H,7-10,21H2,1-6H3/q+1
• InChIKey: QCGBDFGKKXSMNY-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.74
LogP ≤ 5	9.83
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 4-cyclopentyl-24-(2,2-dimethylpropyl)-14,17,21-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene?

The IUPAC name of 4-cyclopentyl-24-(2,2-dimethylpropyl)-14,17,21-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene (CID 170233600) is 4-cyclopentyl-24-(2,2-dimethylpropyl)-14,17,21-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene.

What is the SMILES notation for 4-cyclopentyl-24-(2,2-dimethylpropyl)-14,17,21-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene?

The canonical SMILES for 4-cyclopentyl-24-(2,2-dimethylpropyl)-14,17,21-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene is Cc1ccc2c(C)c3c(c(CC(C)(C)C)c2c1)n1c2cc(C4CCCC4)ccc2c2ccc4cc[n+](C)c3c4c21.

What is the InChIKey of 4-cyclopentyl-24-(2,2-dimethylpropyl)-14,17,21-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene?

The InChIKey is QCGBDFGKKXSMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N2/c1-22-11-14-27-23(2)33-36(31(30(27)19-22)21-38(3,4)5)40-32-20-26(24-9-7-8-10-24)13-15-28(32)29-16-12-25-17-18-39(6)37(33)34(25)35(29)40/h11-20,24H,7-10,21H2,1-6H3/q+1.

What are the key properties of 4-cyclopentyl-24-(2,2-dimethylpropyl)-14,17,21-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene?

4-cyclopentyl-24-(2,2-dimethylpropyl)-14,17,21-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene has a molecular weight of 523.74 g/mol, XLogP of 9.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopentyl-24-(2,2-dimethylpropyl)-14,17,21-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene is sourced from PubChem (CID 170233600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).