8,15-bis(2,2-dimethylpropyl)-3,10,20-trimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene

C32H38NO+ — CID 164722601

About 8,15-bis(2,2-dimethylpropyl)-3,10,20-trimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene

8,15-bis(2,2-dimethylpropyl)-3,10,20-trimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene (PubChem CID 164722601) has the molecular formula C32H38NO+ and a molecular weight of 452.66 g/mol. Its IUPAC name is 8,15-bis(2,2-dimethylpropyl)-3,10,20-trimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene.

Molecular Properties

• Compound Name: 8,15-bis(2,2-dimethylpropyl)-3,10,20-trimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
• PubChem CID: 164722601
• Molecular Formula: C32H38NO+
• Molecular Weight: 452.66 g/mol
• Exact Mass: 452.29
• IUPAC Name: 8,15-bis(2,2-dimethylpropyl)-3,10,20-trimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
• SMILES: Cc1c2c(c(C)c3c(CC(C)(C)C)cccc13)Oc1cc(CC(C)(C)C)cc3cc[n+](C)c-2c13
• InChI: InChI=1S/C32H38NO/c1-19-24-12-10-11-23(18-32(6,7)8)26(24)20(2)30-27(19)29-28-22(13-14-33(29)9)15-21(16-25(28)34-30)17-31(3,4)5/h10-16H,17-18H2,1-9H3/q+1
• InChIKey: KMFNWPKLADJNND-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.66
LogP ≤ 5	8.38
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 8,15-bis(2,2-dimethylpropyl)-3,10,20-trimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?

The IUPAC name of 8,15-bis(2,2-dimethylpropyl)-3,10,20-trimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene (CID 164722601) is 8,15-bis(2,2-dimethylpropyl)-3,10,20-trimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene.

What is the SMILES notation for 8,15-bis(2,2-dimethylpropyl)-3,10,20-trimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?

The canonical SMILES for 8,15-bis(2,2-dimethylpropyl)-3,10,20-trimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene is Cc1c2c(c(C)c3c(CC(C)(C)C)cccc13)Oc1cc(CC(C)(C)C)cc3cc[n+](C)c-2c13.

What is the InChIKey of 8,15-bis(2,2-dimethylpropyl)-3,10,20-trimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?

The InChIKey is KMFNWPKLADJNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38NO/c1-19-24-12-10-11-23(18-32(6,7)8)26(24)20(2)30-27(19)29-28-22(13-14-33(29)9)15-21(16-25(28)34-30)17-31(3,4)5/h10-16H,17-18H2,1-9H3/q+1.

What are the key properties of 8,15-bis(2,2-dimethylpropyl)-3,10,20-trimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?

8,15-bis(2,2-dimethylpropyl)-3,10,20-trimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene has a molecular weight of 452.66 g/mol, XLogP of 8.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 8,15-bis(2,2-dimethylpropyl)-3,10,20-trimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene is sourced from PubChem (CID 164722601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).