18-(2,2-dimethylpropyl)-11,14-dimethyl-1,3-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene

C27H26N3+ — CID 170684406

About 18-(2,2-dimethylpropyl)-11,14-dimethyl-1,3-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene

18-(2,2-dimethylpropyl)-11,14-dimethyl-1,3-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene (PubChem CID 170684406) has the molecular formula C27H26N3+ and a molecular weight of 392.53 g/mol. Its IUPAC name is 18-(2,2-dimethylpropyl)-11,14-dimethyl-1,3-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene.

Molecular Properties

• Compound Name: 18-(2,2-dimethylpropyl)-11,14-dimethyl-1,3-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
• PubChem CID: 170684406
• Molecular Formula: C27H26N3+
• Molecular Weight: 392.53 g/mol
• Exact Mass: 392.21
• IUPAC Name: 18-(2,2-dimethylpropyl)-11,14-dimethyl-1,3-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
• SMILES: Cc1ccc2c3cccnc3n3c4ccc(CC(C)(C)C)c5cc[n+](C)c(c1c23)c54
• InChI: InChI=1S/C27H26N3/c1-16-8-10-19-20-7-6-13-28-26(20)30-21-11-9-17(15-27(2,3)4)18-12-14-29(5)25(23(18)21)22(16)24(19)30/h6-14H,15H2,1-5H3/q+1
• InChIKey: OCJTUPHSYTWCIC-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 21.18 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.53
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 18-(2,2-dimethylpropyl)-11,14-dimethyl-1,3-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The IUPAC name of 18-(2,2-dimethylpropyl)-11,14-dimethyl-1,3-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene (CID 170684406) is 18-(2,2-dimethylpropyl)-11,14-dimethyl-1,3-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene.

What is the SMILES notation for 18-(2,2-dimethylpropyl)-11,14-dimethyl-1,3-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The canonical SMILES for 18-(2,2-dimethylpropyl)-11,14-dimethyl-1,3-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene is Cc1ccc2c3cccnc3n3c4ccc(CC(C)(C)C)c5cc[n+](C)c(c1c23)c54.

What is the InChIKey of 18-(2,2-dimethylpropyl)-11,14-dimethyl-1,3-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The InChIKey is OCJTUPHSYTWCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N3/c1-16-8-10-19-20-7-6-13-28-26(20)30-21-11-9-17(15-27(2,3)4)18-12-14-29(5)25(23(18)21)22(16)24(19)30/h6-14H,15H2,1-5H3/q+1.

What are the key properties of 18-(2,2-dimethylpropyl)-11,14-dimethyl-1,3-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

18-(2,2-dimethylpropyl)-11,14-dimethyl-1,3-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene has a molecular weight of 392.53 g/mol, XLogP of 6.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(2,2-dimethylpropyl)-11,14-dimethyl-1,3-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene is sourced from PubChem (CID 170684406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).