4-(2,2-dimethylpropyl)-11,14,15,19-tetramethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene

C30H31N2+ — CID 170685092

About 4-(2,2-dimethylpropyl)-11,14,15,19-tetramethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene

4-(2,2-dimethylpropyl)-11,14,15,19-tetramethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene (PubChem CID 170685092) has the molecular formula C30H31N2+ and a molecular weight of 419.59 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-11,14,15,19-tetramethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene.

Molecular Properties

• Compound Name: 4-(2,2-dimethylpropyl)-11,14,15,19-tetramethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene
• PubChem CID: 170685092
• Molecular Formula: C30H31N2+
• Molecular Weight: 419.59 g/mol
• Exact Mass: 419.25
• IUPAC Name: 4-(2,2-dimethylpropyl)-11,14,15,19-tetramethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene
• SMILES: Cc1cc2cc(C)c(C)c3c2c(c1)n1c2cc(CC(C)(C)C)ccc2c2cc[n+](C)c3c21
• InChI: InChI=1S/C30H31N2/c1-17-12-21-14-18(2)19(3)26-27(21)25(13-17)32-24-15-20(16-30(4,5)6)8-9-22(24)23-10-11-31(7)29(26)28(23)32/h8-15H,16H2,1-7H3/q+1
• InChIKey: QCZSFFJMFFWLKE-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.59
LogP ≤ 5	7.33
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-(2,2-dimethylpropyl)-11,14,15,19-tetramethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene?

The IUPAC name of 4-(2,2-dimethylpropyl)-11,14,15,19-tetramethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene (CID 170685092) is 4-(2,2-dimethylpropyl)-11,14,15,19-tetramethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene.

What is the SMILES notation for 4-(2,2-dimethylpropyl)-11,14,15,19-tetramethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene?

The canonical SMILES for 4-(2,2-dimethylpropyl)-11,14,15,19-tetramethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene is Cc1cc2cc(C)c(C)c3c2c(c1)n1c2cc(CC(C)(C)C)ccc2c2cc[n+](C)c3c21.

What is the InChIKey of 4-(2,2-dimethylpropyl)-11,14,15,19-tetramethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene?

The InChIKey is QCZSFFJMFFWLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N2/c1-17-12-21-14-18(2)19(3)26-27(21)25(13-17)32-24-15-20(16-30(4,5)6)8-9-22(24)23-10-11-31(7)29(26)28(23)32/h8-15H,16H2,1-7H3/q+1.

What are the key properties of 4-(2,2-dimethylpropyl)-11,14,15,19-tetramethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene?

4-(2,2-dimethylpropyl)-11,14,15,19-tetramethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene has a molecular weight of 419.59 g/mol, XLogP of 7.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-dimethylpropyl)-11,14,15,19-tetramethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene is sourced from PubChem (CID 170685092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).