17-(cyclopentylmethyl)-10-(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene

C37H40NO+ — CID 168733370

About 17-(cyclopentylmethyl)-10-(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene

17-(cyclopentylmethyl)-10-(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene (PubChem CID 168733370) has the molecular formula C37H40NO+ and a molecular weight of 514.73 g/mol. Its IUPAC name is 17-(cyclopentylmethyl)-10-(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene.

Molecular Properties

• Compound Name: 17-(cyclopentylmethyl)-10-(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene
• PubChem CID: 168733370
• Molecular Formula: C37H40NO+
• Molecular Weight: 514.73 g/mol
• Exact Mass: 514.31
• IUPAC Name: 17-(cyclopentylmethyl)-10-(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene
• SMILES: Cc1ccc2c(CC(C)(C)C)c3c(c(C)c2c1)-c1c2c(c4ccc(CC5CCCC5)cc4cc2cc[n+]1C)O3
• InChI: InChI=1S/C37H40NO/c1-22-11-13-29-30(17-22)23(2)32-34-33-26(15-16-38(34)6)20-27-19-25(18-24-9-7-8-10-24)12-14-28(27)35(33)39-36(32)31(29)21-37(3,4)5/h11-17,19-20,24H,7-10,18,21H2,1-6H3/q+1
• InChIKey: DXYNFUPKYBFHQN-UHFFFAOYSA-N
• XLogP: 9.68
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.73
LogP ≤ 5	9.68
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-(cyclopentylmethyl)-10-(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene?

The IUPAC name of 17-(cyclopentylmethyl)-10-(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene (CID 168733370) is 17-(cyclopentylmethyl)-10-(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene.

What is the SMILES notation for 17-(cyclopentylmethyl)-10-(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene?

The canonical SMILES for 17-(cyclopentylmethyl)-10-(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene is Cc1ccc2c(CC(C)(C)C)c3c(c(C)c2c1)-c1c2c(c4ccc(CC5CCCC5)cc4cc2cc[n+]1C)O3.

What is the InChIKey of 17-(cyclopentylmethyl)-10-(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene?

The InChIKey is DXYNFUPKYBFHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40NO/c1-22-11-13-29-30(17-22)23(2)32-34-33-26(15-16-38(34)6)20-27-19-25(18-24-9-7-8-10-24)12-14-28(27)35(33)39-36(32)31(29)21-37(3,4)5/h11-17,19-20,24H,7-10,18,21H2,1-6H3/q+1.

What are the key properties of 17-(cyclopentylmethyl)-10-(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene?

17-(cyclopentylmethyl)-10-(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene has a molecular weight of 514.73 g/mol, XLogP of 9.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(cyclopentylmethyl)-10-(2,2-dimethylpropyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene is sourced from PubChem (CID 168733370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).