15-(1-adamantyl)-10-ethyl-3,20-dimethyl-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

C33H34NO+ — CID 164723382

About 15-(1-adamantyl)-10-ethyl-3,20-dimethyl-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

15-(1-adamantyl)-10-ethyl-3,20-dimethyl-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 164723382) has the molecular formula C33H34NO+ and a molecular weight of 460.64 g/mol. Its IUPAC name is 15-(1-adamantyl)-10-ethyl-3,20-dimethyl-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: 15-(1-adamantyl)-10-ethyl-3,20-dimethyl-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: 164723382
• Molecular Formula: C33H34NO+
• Molecular Weight: 460.64 g/mol
• Exact Mass: 460.26
• IUPAC Name: 15-(1-adamantyl)-10-ethyl-3,20-dimethyl-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: CCc1c2c(c(C)c3ccccc13)-c1c3c(cc(C45CC6CC(CC(C6)C4)C5)cc3cc[n+]1C)O2
• InChI: InChI=1S/C33H34NO/c1-4-25-27-8-6-5-7-26(27)19(2)29-31-30-23(9-10-34(31)3)14-24(15-28(30)35-32(25)29)33-16-20-11-21(17-33)13-22(12-20)18-33/h5-10,14-15,20-22H,4,11-13,16-18H2,1-3H3/q+1
• InChIKey: NKAOIMVTUMWPSR-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.64
LogP ≤ 5	7.93
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 15-(1-adamantyl)-10-ethyl-3,20-dimethyl-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 15-(1-adamantyl)-10-ethyl-3,20-dimethyl-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 164723382) is 15-(1-adamantyl)-10-ethyl-3,20-dimethyl-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 15-(1-adamantyl)-10-ethyl-3,20-dimethyl-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 15-(1-adamantyl)-10-ethyl-3,20-dimethyl-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 CCc1c2c(c(C)c3ccccc13)-c1c3c(cc(C45CC6CC(CC(C6)C4)C5)cc3cc[n+]1C)O2.

What is the InChIKey of 15-(1-adamantyl)-10-ethyl-3,20-dimethyl-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 NKAOIMVTUMWPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34NO/c1-4-25-27-8-6-5-7-26(27)19(2)29-31-30-23(9-10-34(31)3)14-24(15-28(30)35-32(25)29)33-16-20-11-21(17-33)13-22(12-20)18-33/h5-10,14-15,20-22H,4,11-13,16-18H2,1-3H3/q+1.

What are the key properties of 15-(1-adamantyl)-10-ethyl-3,20-dimethyl-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?

15-(1-adamantyl)-10-ethyl-3,20-dimethyl-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 460.64 g/mol, XLogP of 7.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(1-adamantyl)-10-ethyl-3,20-dimethyl-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 164723382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).