4-tert-butyl-23-(2,2-dimethylpropyl)-15,18-dimethyl-1-aza-18-azoniaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2(7),3,5,8(26),9,11,13,15,17,19,21,23,25(27)-tridecaene

C36H37N2+ — CID 166029564

About 4-tert-butyl-23-(2,2-dimethylpropyl)-15,18-dimethyl-1-aza-18-azoniaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2(7),3,5,8(26),9,11,13,15,17,19,21,23,25(27)-tridecaene

4-tert-butyl-23-(2,2-dimethylpropyl)-15,18-dimethyl-1-aza-18-azoniaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2(7),3,5,8(26),9,11,13,15,17,19,21,23,25(27)-tridecaene (PubChem CID 166029564) has the molecular formula C36H37N2+ and a molecular weight of 497.71 g/mol. Its IUPAC name is 4-tert-butyl-23-(2,2-dimethylpropyl)-15,18-dimethyl-1-aza-18-azoniaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2(7),3,5,8(26),9,11,13,15,17,19,21,23,25(27)-tridecaene.

Molecular Properties

• Compound Name: 4-tert-butyl-23-(2,2-dimethylpropyl)-15,18-dimethyl-1-aza-18-azoniaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2(7),3,5,8(26),9,11,13,15,17,19,21,23,25(27)-tridecaene
• PubChem CID: 166029564
• Molecular Formula: C36H37N2+
• Molecular Weight: 497.71 g/mol
• Exact Mass: 497.30
• IUPAC Name: 4-tert-butyl-23-(2,2-dimethylpropyl)-15,18-dimethyl-1-aza-18-azoniaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2(7),3,5,8(26),9,11,13,15,17,19,21,23,25(27)-tridecaene
• SMILES: Cc1c2ccccc2c2c3ccc(C(C)(C)C)cc3n3c4cc(CC(C)(C)C)cc5cc[n+](C)c(c1c23)c54
• InChI: InChI=1S/C36H37N2/c1-21-25-11-9-10-12-26(25)32-27-14-13-24(36(5,6)7)19-28(27)38-29-18-22(20-35(2,3)4)17-23-15-16-37(8)33(31(23)29)30(21)34(32)38/h9-19H,20H2,1-8H3/q+1
• InChIKey: QXFWZBTVGUYLRU-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.71
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'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 4-tert-butyl-23-(2,2-dimethylpropyl)-15,18-dimethyl-1-aza-18-azoniaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2(7),3,5,8(26),9,11,13,15,17,19,21,23,25(27)-tridecaene?

The IUPAC name of 4-tert-butyl-23-(2,2-dimethylpropyl)-15,18-dimethyl-1-aza-18-azoniaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2(7),3,5,8(26),9,11,13,15,17,19,21,23,25(27)-tridecaene (CID 166029564) is 4-tert-butyl-23-(2,2-dimethylpropyl)-15,18-dimethyl-1-aza-18-azoniaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2(7),3,5,8(26),9,11,13,15,17,19,21,23,25(27)-tridecaene.

What is the SMILES notation for 4-tert-butyl-23-(2,2-dimethylpropyl)-15,18-dimethyl-1-aza-18-azoniaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2(7),3,5,8(26),9,11,13,15,17,19,21,23,25(27)-tridecaene?

The canonical SMILES for 4-tert-butyl-23-(2,2-dimethylpropyl)-15,18-dimethyl-1-aza-18-azoniaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2(7),3,5,8(26),9,11,13,15,17,19,21,23,25(27)-tridecaene is Cc1c2ccccc2c2c3ccc(C(C)(C)C)cc3n3c4cc(CC(C)(C)C)cc5cc[n+](C)c(c1c23)c54.

What is the InChIKey of 4-tert-butyl-23-(2,2-dimethylpropyl)-15,18-dimethyl-1-aza-18-azoniaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2(7),3,5,8(26),9,11,13,15,17,19,21,23,25(27)-tridecaene?

The InChIKey is QXFWZBTVGUYLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N2/c1-21-25-11-9-10-12-26(25)32-27-14-13-24(36(5,6)7)19-28(27)38-29-18-22(20-35(2,3)4)17-23-15-16-37(8)33(31(23)29)30(21)34(32)38/h9-19H,20H2,1-8H3/q+1.

What are the key properties of 4-tert-butyl-23-(2,2-dimethylpropyl)-15,18-dimethyl-1-aza-18-azoniaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2(7),3,5,8(26),9,11,13,15,17,19,21,23,25(27)-tridecaene?

4-tert-butyl-23-(2,2-dimethylpropyl)-15,18-dimethyl-1-aza-18-azoniaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2(7),3,5,8(26),9,11,13,15,17,19,21,23,25(27)-tridecaene has a molecular weight of 497.71 g/mol, XLogP of 9.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-23-(2,2-dimethylpropyl)-15,18-dimethyl-1-aza-18-azoniaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2(7),3,5,8(26),9,11,13,15,17,19,21,23,25(27)-tridecaene is sourced from PubChem (CID 166029564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).