18-tert-butyl-3,24-dimethyl-10-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene

C33H34NO+ — CID 168733328

About 18-tert-butyl-3,24-dimethyl-10-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene

18-tert-butyl-3,24-dimethyl-10-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene (PubChem CID 168733328) has the molecular formula C33H34NO+ and a molecular weight of 460.64 g/mol. Its IUPAC name is 18-tert-butyl-3,24-dimethyl-10-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene.

Molecular Properties

• Compound Name: 18-tert-butyl-3,24-dimethyl-10-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
• PubChem CID: 168733328
• Molecular Formula: C33H34NO+
• Molecular Weight: 460.64 g/mol
• Exact Mass: 460.26
• IUPAC Name: 18-tert-butyl-3,24-dimethyl-10-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
• SMILES: Cc1c2c(c(CC(C)C)c3ccccc13)Oc1cc3ccc(C(C)(C)C)cc3c3cc[n+](C)c-2c13
• InChI: InChI=1S/C33H34NO/c1-19(2)16-27-24-11-9-8-10-23(24)20(3)29-31-30-25(14-15-34(31)7)26-18-22(33(4,5)6)13-12-21(26)17-28(30)35-32(27)29/h8-15,17-19H,16H2,1-7H3/q+1
• InChIKey: KBWHBQXQXJJFGC-UHFFFAOYSA-N
• XLogP: 8.55
• 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	8.55
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 18-tert-butyl-3,24-dimethyl-10-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene?

The IUPAC name of 18-tert-butyl-3,24-dimethyl-10-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene (CID 168733328) is 18-tert-butyl-3,24-dimethyl-10-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene.

What is the SMILES notation for 18-tert-butyl-3,24-dimethyl-10-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene?

The canonical SMILES for 18-tert-butyl-3,24-dimethyl-10-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene is Cc1c2c(c(CC(C)C)c3ccccc13)Oc1cc3ccc(C(C)(C)C)cc3c3cc[n+](C)c-2c13.

What is the InChIKey of 18-tert-butyl-3,24-dimethyl-10-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene?

The InChIKey is KBWHBQXQXJJFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34NO/c1-19(2)16-27-24-11-9-8-10-23(24)20(3)29-31-30-25(14-15-34(31)7)26-18-22(33(4,5)6)13-12-21(26)17-28(30)35-32(27)29/h8-15,17-19H,16H2,1-7H3/q+1.

What are the key properties of 18-tert-butyl-3,24-dimethyl-10-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene?

18-tert-butyl-3,24-dimethyl-10-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene has a molecular weight of 460.64 g/mol, XLogP of 8.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-3,24-dimethyl-10-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene is sourced from PubChem (CID 168733328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).