6-(2,2-dimethylpropyl)-3,10,24-trimethyl-18-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

C37H34NO+ — CID 168732698

About 6-(2,2-dimethylpropyl)-3,10,24-trimethyl-18-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)-3,10,24-trimethyl-18-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 168732698) has the molecular formula C37H34NO+ and a molecular weight of 508.69 g/mol. Its IUPAC name is 6-(2,2-dimethylpropyl)-3,10,24-trimethyl-18-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)-3,10,24-trimethyl-18-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: 168732698
• Molecular Formula: C37H34NO+
• Molecular Weight: 508.69 g/mol
• Exact Mass: 508.26
• IUPAC Name: 6-(2,2-dimethylpropyl)-3,10,24-trimethyl-18-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(C)c3cc(CC(C)(C)C)ccc13)-c1c3c(cc4ccc(-c5ccccc5)cc4c3cc[n+]1C)O2
• InChI: InChI=1S/C37H34NO/c1-22-30-18-24(21-37(3,4)5)12-15-28(30)23(2)36-33(22)35-34-29(16-17-38(35)6)31-19-26(25-10-8-7-9-11-25)13-14-27(31)20-32(34)39-36/h7-20H,21H2,1-6H3/q+1
• InChIKey: ZUDNVKWGEMJPAH-UHFFFAOYSA-N
• XLogP: 9.62
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.69
LogP ≤ 5	9.62
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)-3,10,24-trimethyl-18-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)-3,10,24-trimethyl-18-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 168732698) is 6-(2,2-dimethylpropyl)-3,10,24-trimethyl-18-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)-3,10,24-trimethyl-18-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)-3,10,24-trimethyl-18-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(C)c3cc(CC(C)(C)C)ccc13)-c1c3c(cc4ccc(-c5ccccc5)cc4c3cc[n+]1C)O2.

What is the InChIKey of 6-(2,2-dimethylpropyl)-3,10,24-trimethyl-18-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 ZUDNVKWGEMJPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34NO/c1-22-30-18-24(21-37(3,4)5)12-15-28(30)23(2)36-33(22)35-34-29(16-17-38(35)6)31-19-26(25-10-8-7-9-11-25)13-14-27(31)20-32(34)39-36/h7-20H,21H2,1-6H3/q+1.

What are the key properties of 6-(2,2-dimethylpropyl)-3,10,24-trimethyl-18-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)-3,10,24-trimethyl-18-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 508.69 g/mol, XLogP of 9.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,2-dimethylpropyl)-3,10,24-trimethyl-18-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 168732698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).