16-(2,2-dimethylpropyl)-3-(2-isocyanopropan-2-yl)-11,14-dimethyl-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(23),14,16,18,20-undecaene

C32H32N3+ — CID 170684372

About 16-(2,2-dimethylpropyl)-3-(2-isocyanopropan-2-yl)-11,14-dimethyl-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(23),14,16,18,20-undecaene

16-(2,2-dimethylpropyl)-3-(2-isocyanopropan-2-yl)-11,14-dimethyl-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(23),14,16,18,20-undecaene (PubChem CID 170684372) has the molecular formula C32H32N3+ and a molecular weight of 458.63 g/mol. Its IUPAC name is 16-(2,2-dimethylpropyl)-3-(2-isocyanopropan-2-yl)-11,14-dimethyl-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(23),14,16,18,20-undecaene.

Molecular Properties

• Compound Name: 16-(2,2-dimethylpropyl)-3-(2-isocyanopropan-2-yl)-11,14-dimethyl-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(23),14,16,18,20-undecaene
• PubChem CID: 170684372
• Molecular Formula: C32H32N3+
• Molecular Weight: 458.63 g/mol
• Exact Mass: 458.26
• IUPAC Name: 16-(2,2-dimethylpropyl)-3-(2-isocyanopropan-2-yl)-11,14-dimethyl-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(23),14,16,18,20-undecaene
• SMILES: [C-]#[N+]C(C)(C)c1cccc2c3cc[n+](C)c4c5c(C)cc(CC(C)(C)C)c6cccc(c65)n(c12)c34
• InChI: InChI=1S/C32H32N3/c1-19-17-20(18-31(2,3)4)21-11-10-14-25-27(21)26(19)30-29-23(15-16-34(30)8)22-12-9-13-24(28(22)35(25)29)32(5,6)33-7/h9-17H,18H2,1-6,8H3/q+1
• InChIKey: YEKHFYJCGDPPBJ-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 12.65 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.63
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 16-(2,2-dimethylpropyl)-3-(2-isocyanopropan-2-yl)-11,14-dimethyl-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(23),14,16,18,20-undecaene?

The IUPAC name of 16-(2,2-dimethylpropyl)-3-(2-isocyanopropan-2-yl)-11,14-dimethyl-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(23),14,16,18,20-undecaene (CID 170684372) is 16-(2,2-dimethylpropyl)-3-(2-isocyanopropan-2-yl)-11,14-dimethyl-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(23),14,16,18,20-undecaene.

What is the SMILES notation for 16-(2,2-dimethylpropyl)-3-(2-isocyanopropan-2-yl)-11,14-dimethyl-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(23),14,16,18,20-undecaene?

The canonical SMILES for 16-(2,2-dimethylpropyl)-3-(2-isocyanopropan-2-yl)-11,14-dimethyl-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(23),14,16,18,20-undecaene is [C-]#[N+]C(C)(C)c1cccc2c3cc[n+](C)c4c5c(C)cc(CC(C)(C)C)c6cccc(c65)n(c12)c34.

What is the InChIKey of 16-(2,2-dimethylpropyl)-3-(2-isocyanopropan-2-yl)-11,14-dimethyl-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(23),14,16,18,20-undecaene?

The InChIKey is YEKHFYJCGDPPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N3/c1-19-17-20(18-31(2,3)4)21-11-10-14-25-27(21)26(19)30-29-23(15-16-34(30)8)22-12-9-13-24(28(22)35(25)29)32(5,6)33-7/h9-17H,18H2,1-6,8H3/q+1.

What are the key properties of 16-(2,2-dimethylpropyl)-3-(2-isocyanopropan-2-yl)-11,14-dimethyl-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(23),14,16,18,20-undecaene?

16-(2,2-dimethylpropyl)-3-(2-isocyanopropan-2-yl)-11,14-dimethyl-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(23),14,16,18,20-undecaene has a molecular weight of 458.63 g/mol, XLogP of 7.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(2,2-dimethylpropyl)-3-(2-isocyanopropan-2-yl)-11,14-dimethyl-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(23),14,16,18,20-undecaene is sourced from PubChem (CID 170684372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).