6,10-bis(2,2-dimethylpropyl)-3,24-dimethyl-18-(trideuteriomethyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene

C36H40NO+ — CID 168733676

About 6,10-bis(2,2-dimethylpropyl)-3,24-dimethyl-18-(trideuteriomethyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene

6,10-bis(2,2-dimethylpropyl)-3,24-dimethyl-18-(trideuteriomethyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene (PubChem CID 168733676) has the molecular formula C36H40NO+ and a molecular weight of 505.74 g/mol. Its IUPAC name is 6,10-bis(2,2-dimethylpropyl)-3,24-dimethyl-18-(trideuteriomethyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene.

Molecular Properties

• Compound Name: 6,10-bis(2,2-dimethylpropyl)-3,24-dimethyl-18-(trideuteriomethyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
• PubChem CID: 168733676
• Molecular Formula: C36H40NO+
• Molecular Weight: 505.74 g/mol
• Exact Mass: 505.33
• IUPAC Name: 6,10-bis(2,2-dimethylpropyl)-3,24-dimethyl-18-(trideuteriomethyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
• SMILES: [2H]C([2H])([2H])c1ccc2cc3c4c([n+](C)ccc4c2c1)-c1c(c(CC(C)(C)C)c2ccc(CC(C)(C)C)cc2c1C)O3
• InChI: InChI=1S/C36H40NO/c1-21-10-12-24-18-30-32-26(28(24)16-21)14-15-37(9)33(32)31-22(2)27-17-23(19-35(3,4)5)11-13-25(27)29(34(31)38-30)20-36(6,7)8/h10-18H,19-20H2,1-9H3/q+1/i1D3
• InChIKey: MAPGIRMIPCAHPT-FIBGUPNXSA-N
• XLogP: 9.54
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.74
LogP ≤ 5	9.54
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 6,10-bis(2,2-dimethylpropyl)-3,24-dimethyl-18-(trideuteriomethyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?

The IUPAC name of 6,10-bis(2,2-dimethylpropyl)-3,24-dimethyl-18-(trideuteriomethyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene (CID 168733676) is 6,10-bis(2,2-dimethylpropyl)-3,24-dimethyl-18-(trideuteriomethyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene.

What is the SMILES notation for 6,10-bis(2,2-dimethylpropyl)-3,24-dimethyl-18-(trideuteriomethyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?

The canonical SMILES for 6,10-bis(2,2-dimethylpropyl)-3,24-dimethyl-18-(trideuteriomethyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene is [2H]C([2H])([2H])c1ccc2cc3c4c([n+](C)ccc4c2c1)-c1c(c(CC(C)(C)C)c2ccc(CC(C)(C)C)cc2c1C)O3.

What is the InChIKey of 6,10-bis(2,2-dimethylpropyl)-3,24-dimethyl-18-(trideuteriomethyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?

The InChIKey is MAPGIRMIPCAHPT-FIBGUPNXSA-N. The full InChI is InChI=1S/C36H40NO/c1-21-10-12-24-18-30-32-26(28(24)16-21)14-15-37(9)33(32)31-22(2)27-17-23(19-35(3,4)5)11-13-25(27)29(34(31)38-30)20-36(6,7)8/h10-18H,19-20H2,1-9H3/q+1/i1D3.

What are the key properties of 6,10-bis(2,2-dimethylpropyl)-3,24-dimethyl-18-(trideuteriomethyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?

6,10-bis(2,2-dimethylpropyl)-3,24-dimethyl-18-(trideuteriomethyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene has a molecular weight of 505.74 g/mol, XLogP of 9.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6,10-bis(2,2-dimethylpropyl)-3,24-dimethyl-18-(trideuteriomethyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene is sourced from PubChem (CID 168733676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).