6,10,16-tris(2,2-dimethylpropyl)-3,19,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene

C41H50NO+ — CID 168732923

About 6,10,16-tris(2,2-dimethylpropyl)-3,19,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene

6,10,16-tris(2,2-dimethylpropyl)-3,19,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene (PubChem CID 168732923) has the molecular formula C41H50NO+ and a molecular weight of 572.86 g/mol. Its IUPAC name is 6,10,16-tris(2,2-dimethylpropyl)-3,19,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene.

Molecular Properties

• Compound Name: 6,10,16-tris(2,2-dimethylpropyl)-3,19,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene
• PubChem CID: 168732923
• Molecular Formula: C41H50NO+
• Molecular Weight: 572.86 g/mol
• Exact Mass: 572.39
• IUPAC Name: 6,10,16-tris(2,2-dimethylpropyl)-3,19,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene
• SMILES: Cc1c2c(c(CC(C)(C)C)c3ccc(CC(C)(C)C)cc13)Oc1cc3c(CC(C)(C)C)ccc(C)c3c3cc[n+](C)c-2c13
• InChI: InChI=1S/C41H50NO/c1-24-13-15-27(22-40(6,7)8)31-20-33-36-29(34(24)31)17-18-42(12)37(36)35-25(2)30-19-26(21-39(3,4)5)14-16-28(30)32(38(35)43-33)23-41(9,10)11/h13-20H,21-23H2,1-12H3/q+1
• InChIKey: IEYMAGPJYHQCSJ-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.86
LogP ≤ 5	11.13
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 6,10,16-tris(2,2-dimethylpropyl)-3,19,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene?

The IUPAC name of 6,10,16-tris(2,2-dimethylpropyl)-3,19,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene (CID 168732923) is 6,10,16-tris(2,2-dimethylpropyl)-3,19,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene.

What is the SMILES notation for 6,10,16-tris(2,2-dimethylpropyl)-3,19,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene?

The canonical SMILES for 6,10,16-tris(2,2-dimethylpropyl)-3,19,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene is Cc1c2c(c(CC(C)(C)C)c3ccc(CC(C)(C)C)cc13)Oc1cc3c(CC(C)(C)C)ccc(C)c3c3cc[n+](C)c-2c13.

What is the InChIKey of 6,10,16-tris(2,2-dimethylpropyl)-3,19,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene?

The InChIKey is IEYMAGPJYHQCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50NO/c1-24-13-15-27(22-40(6,7)8)31-20-33-36-29(34(24)31)17-18-42(12)37(36)35-25(2)30-19-26(21-39(3,4)5)14-16-28(30)32(38(35)43-33)23-41(9,10)11/h13-20H,21-23H2,1-12H3/q+1.

What are the key properties of 6,10,16-tris(2,2-dimethylpropyl)-3,19,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene?

6,10,16-tris(2,2-dimethylpropyl)-3,19,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene has a molecular weight of 572.86 g/mol, XLogP of 11.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6,10,16-tris(2,2-dimethylpropyl)-3,19,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene is sourced from PubChem (CID 168732923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).