6-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-19-phenyl-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

C40H40NO+ — CID 168733491

About 6-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-19-phenyl-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-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-19-phenyl-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 168733491) has the molecular formula C40H40NO+ and a molecular weight of 550.77 g/mol. Its IUPAC name is 6-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-19-phenyl-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-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-19-phenyl-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: 168733491
• Molecular Formula: C40H40NO+
• Molecular Weight: 550.77 g/mol
• Exact Mass: 550.31
• IUPAC Name: 6-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-19-phenyl-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: Cc1c2c(c(CC(C)C)c3ccc(CC(C)(C)C)cc13)Oc1cc3cccc(-c4ccccc4)c3c3cc[n+](C)c-2c13
• InChI: InChI=1S/C40H40NO/c1-24(2)20-33-30-17-16-26(23-40(4,5)6)21-32(30)25(3)35-38-37-31(18-19-41(38)7)36-28(22-34(37)42-39(33)35)14-11-15-29(36)27-12-9-8-10-13-27/h8-19,21-22,24H,20,23H2,1-7H3/q+1
• InChIKey: YRSIYGDSKBLEPA-UHFFFAOYSA-N
• XLogP: 10.51
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.77
LogP ≤ 5	10.51
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-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-19-phenyl-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-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-19-phenyl-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 168733491) is 6-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-19-phenyl-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-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-19-phenyl-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-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-19-phenyl-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 Cc1c2c(c(CC(C)C)c3ccc(CC(C)(C)C)cc13)Oc1cc3cccc(-c4ccccc4)c3c3cc[n+](C)c-2c13.

What is the InChIKey of 6-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-19-phenyl-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 YRSIYGDSKBLEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40NO/c1-24(2)20-33-30-17-16-26(23-40(4,5)6)21-32(30)25(3)35-38-37-31(18-19-41(38)7)36-28(22-34(37)42-39(33)35)14-11-15-29(36)27-12-9-8-10-13-27/h8-19,21-22,24H,20,23H2,1-7H3/q+1.

What are the key properties of 6-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-19-phenyl-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-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-19-phenyl-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 550.77 g/mol, XLogP of 10.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,2-dimethylpropyl)-3,24-dimethyl-10-(2-methylpropyl)-19-phenyl-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 168733491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).