6-(cyclopentylmethyl)-10,15-bis(2,2-dimethylpropyl)-3,20-dimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene

C37H46NO+ — CID 164723037

About 6-(cyclopentylmethyl)-10,15-bis(2,2-dimethylpropyl)-3,20-dimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene

6-(cyclopentylmethyl)-10,15-bis(2,2-dimethylpropyl)-3,20-dimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene (PubChem CID 164723037) has the molecular formula C37H46NO+ and a molecular weight of 520.78 g/mol. Its IUPAC name is 6-(cyclopentylmethyl)-10,15-bis(2,2-dimethylpropyl)-3,20-dimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene.

Molecular Properties

• Compound Name: 6-(cyclopentylmethyl)-10,15-bis(2,2-dimethylpropyl)-3,20-dimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
• PubChem CID: 164723037
• Molecular Formula: C37H46NO+
• Molecular Weight: 520.78 g/mol
• Exact Mass: 520.36
• IUPAC Name: 6-(cyclopentylmethyl)-10,15-bis(2,2-dimethylpropyl)-3,20-dimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
• SMILES: Cc1c2c(c(CC(C)(C)C)c3ccc(CC4CCCC4)cc13)Oc1cc(CC(C)(C)C)cc3cc[n+](C)c-2c13
• InChI: InChI=1S/C37H46NO/c1-23-29-19-25(17-24-11-9-10-12-24)13-14-28(29)30(22-37(5,6)7)35-32(23)34-33-27(15-16-38(34)8)18-26(20-31(33)39-35)21-36(2,3)4/h13-16,18-20,24H,9-12,17,21-22H2,1-8H3/q+1
• InChIKey: JOTABEXQMVNTOW-UHFFFAOYSA-N
• XLogP: 9.81
• 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	520.78
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopentylmethyl)-10,15-bis(2,2-dimethylpropyl)-3,20-dimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?

The IUPAC name of 6-(cyclopentylmethyl)-10,15-bis(2,2-dimethylpropyl)-3,20-dimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene (CID 164723037) is 6-(cyclopentylmethyl)-10,15-bis(2,2-dimethylpropyl)-3,20-dimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene.

What is the SMILES notation for 6-(cyclopentylmethyl)-10,15-bis(2,2-dimethylpropyl)-3,20-dimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?

The canonical SMILES for 6-(cyclopentylmethyl)-10,15-bis(2,2-dimethylpropyl)-3,20-dimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene is Cc1c2c(c(CC(C)(C)C)c3ccc(CC4CCCC4)cc13)Oc1cc(CC(C)(C)C)cc3cc[n+](C)c-2c13.

What is the InChIKey of 6-(cyclopentylmethyl)-10,15-bis(2,2-dimethylpropyl)-3,20-dimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?

The InChIKey is JOTABEXQMVNTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46NO/c1-23-29-19-25(17-24-11-9-10-12-24)13-14-28(29)30(22-37(5,6)7)35-32(23)34-33-27(15-16-38(34)8)18-26(20-31(33)39-35)21-36(2,3)4/h13-16,18-20,24H,9-12,17,21-22H2,1-8H3/q+1.

What are the key properties of 6-(cyclopentylmethyl)-10,15-bis(2,2-dimethylpropyl)-3,20-dimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?

6-(cyclopentylmethyl)-10,15-bis(2,2-dimethylpropyl)-3,20-dimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene has a molecular weight of 520.78 g/mol, XLogP of 9.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(cyclopentylmethyl)-10,15-bis(2,2-dimethylpropyl)-3,20-dimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene is sourced from PubChem (CID 164723037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).