6,18-bis(2,2-dimethylpropyl)-3,10,24-trimethyl-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 168732730

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

6,18-bis(2,2-dimethylpropyl)-3,10,24-trimethyl-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 168732730) has the molecular formula C36H40NO+ and a molecular weight of 502.72 g/mol. Its IUPAC name is 6,18-bis(2,2-dimethylpropyl)-3,10,24-trimethyl-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: 6,18-bis(2,2-dimethylpropyl)-3,10,24-trimethyl-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: 168732730
• Molecular Formula: C36H40NO+
• Molecular Weight: 502.72 g/mol
• Exact Mass: 502.31
• IUPAC Name: 6,18-bis(2,2-dimethylpropyl)-3,10,24-trimethyl-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(CC(C)(C)C)cc4c3cc[n+]1C)O2
• InChI: InChI=1S/C36H40NO/c1-21-28-16-24(20-36(6,7)8)11-13-26(28)22(2)34-31(21)33-32-27(14-15-37(33)9)29-17-23(19-35(3,4)5)10-12-25(29)18-30(32)38-34/h10-18H,19-20H2,1-9H3/q+1
• InChIKey: JIHGTKMAASDSMQ-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.72
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 6,18-bis(2,2-dimethylpropyl)-3,10,24-trimethyl-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 6,18-bis(2,2-dimethylpropyl)-3,10,24-trimethyl-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 168732730) is 6,18-bis(2,2-dimethylpropyl)-3,10,24-trimethyl-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 6,18-bis(2,2-dimethylpropyl)-3,10,24-trimethyl-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 6,18-bis(2,2-dimethylpropyl)-3,10,24-trimethyl-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(CC(C)(C)C)cc4c3cc[n+]1C)O2.

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

What are the key properties of 6,18-bis(2,2-dimethylpropyl)-3,10,24-trimethyl-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?

6,18-bis(2,2-dimethylpropyl)-3,10,24-trimethyl-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 502.72 g/mol, XLogP of 9.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6,18-bis(2,2-dimethylpropyl)-3,10,24-trimethyl-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 168732730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).