10,18-bis(cyclopentylmethyl)-3,24-dimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene

C37H38NO+ — CID 168733756

About 10,18-bis(cyclopentylmethyl)-3,24-dimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene

10,18-bis(cyclopentylmethyl)-3,24-dimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene (PubChem CID 168733756) has the molecular formula C37H38NO+ and a molecular weight of 512.72 g/mol. Its IUPAC name is 10,18-bis(cyclopentylmethyl)-3,24-dimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene.

Molecular Properties

• Compound Name: 10,18-bis(cyclopentylmethyl)-3,24-dimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
• PubChem CID: 168733756
• Molecular Formula: C37H38NO+
• Molecular Weight: 512.72 g/mol
• Exact Mass: 512.29
• IUPAC Name: 10,18-bis(cyclopentylmethyl)-3,24-dimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
• SMILES: Cc1c2c(c(CC3CCCC3)c3ccccc13)Oc1cc3ccc(CC4CCCC4)cc3c3cc[n+](C)c-2c13
• InChI: InChI=1S/C37H38NO/c1-23-28-13-7-8-14-29(28)32(20-25-11-5-6-12-25)37-34(23)36-35-30(17-18-38(36)2)31-21-26(19-24-9-3-4-10-24)15-16-27(31)22-33(35)39-37/h7-8,13-18,21-22,24-25H,3-6,9-12,19-20H2,1-2H3/q+1
• InChIKey: XATKXTPMNCOCOC-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.72
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'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 10,18-bis(cyclopentylmethyl)-3,24-dimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene?

The IUPAC name of 10,18-bis(cyclopentylmethyl)-3,24-dimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene (CID 168733756) is 10,18-bis(cyclopentylmethyl)-3,24-dimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene.

What is the SMILES notation for 10,18-bis(cyclopentylmethyl)-3,24-dimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene?

The canonical SMILES for 10,18-bis(cyclopentylmethyl)-3,24-dimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene is Cc1c2c(c(CC3CCCC3)c3ccccc13)Oc1cc3ccc(CC4CCCC4)cc3c3cc[n+](C)c-2c13.

What is the InChIKey of 10,18-bis(cyclopentylmethyl)-3,24-dimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene?

The InChIKey is XATKXTPMNCOCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38NO/c1-23-28-13-7-8-14-29(28)32(20-25-11-5-6-12-25)37-34(23)36-35-30(17-18-38(36)2)31-21-26(19-24-9-3-4-10-24)15-16-27(31)22-33(35)39-37/h7-8,13-18,21-22,24-25H,3-6,9-12,19-20H2,1-2H3/q+1.

What are the key properties of 10,18-bis(cyclopentylmethyl)-3,24-dimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene?

10,18-bis(cyclopentylmethyl)-3,24-dimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene has a molecular weight of 512.72 g/mol, XLogP of 9.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10,18-bis(cyclopentylmethyl)-3,24-dimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene is sourced from PubChem (CID 168733756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).