4-cyclopentyl-20-(2,2-dimethylpropyl)-14,17,24-trimethyl-1,12-diaza-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

C37H38N3+ — CID 170235270

About 4-cyclopentyl-20-(2,2-dimethylpropyl)-14,17,24-trimethyl-1,12-diaza-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-20-(2,2-dimethylpropyl)-14,17,24-trimethyl-1,12-diaza-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 170235270) has the molecular formula C37H38N3+ and a molecular weight of 524.73 g/mol. Its IUPAC name is 4-cyclopentyl-20-(2,2-dimethylpropyl)-14,17,24-trimethyl-1,12-diaza-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-20-(2,2-dimethylpropyl)-14,17,24-trimethyl-1,12-diaza-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: 170235270
• Molecular Formula: C37H38N3+
• Molecular Weight: 524.73 g/mol
• Exact Mass: 524.31
• IUPAC Name: 4-cyclopentyl-20-(2,2-dimethylpropyl)-14,17,24-trimethyl-1,12-diaza-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: Cc1c2cc(CC(C)(C)C)ccc2c(C)c2c1c1c3c(ccc4c5ccc(C6CCCC6)cc5n2c43)nc[n+]1C
• InChI: InChI=1S/C37H38N3/c1-21-29-17-23(19-37(3,4)5)11-13-26(29)22(2)34-32(21)36-33-30(38-20-39(36)6)16-15-28-27-14-12-25(24-9-7-8-10-24)18-31(27)40(34)35(28)33/h11-18,20,24H,7-10,19H2,1-6H3/q+1
• InChIKey: PKWQIRFWHWJYFS-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 21.18 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.73
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-20-(2,2-dimethylpropyl)-14,17,24-trimethyl-1,12-diaza-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-20-(2,2-dimethylpropyl)-14,17,24-trimethyl-1,12-diaza-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 170235270) is 4-cyclopentyl-20-(2,2-dimethylpropyl)-14,17,24-trimethyl-1,12-diaza-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-20-(2,2-dimethylpropyl)-14,17,24-trimethyl-1,12-diaza-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-20-(2,2-dimethylpropyl)-14,17,24-trimethyl-1,12-diaza-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 Cc1c2cc(CC(C)(C)C)ccc2c(C)c2c1c1c3c(ccc4c5ccc(C6CCCC6)cc5n2c43)nc[n+]1C.

What is the InChIKey of 4-cyclopentyl-20-(2,2-dimethylpropyl)-14,17,24-trimethyl-1,12-diaza-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 PKWQIRFWHWJYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N3/c1-21-29-17-23(19-37(3,4)5)11-13-26(29)22(2)34-32(21)36-33-30(38-20-39(36)6)16-15-28-27-14-12-25(24-9-7-8-10-24)18-31(27)40(34)35(28)33/h11-18,20,24H,7-10,19H2,1-6H3/q+1.

What are the key properties of 4-cyclopentyl-20-(2,2-dimethylpropyl)-14,17,24-trimethyl-1,12-diaza-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-20-(2,2-dimethylpropyl)-14,17,24-trimethyl-1,12-diaza-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 524.73 g/mol, XLogP of 9.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopentyl-20-(2,2-dimethylpropyl)-14,17,24-trimethyl-1,12-diaza-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 170235270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).