3-(2-isocyanopropan-2-yl)-11,14,15-trimethyl-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

C28H24N3+ — CID 170685025

About 3-(2-isocyanopropan-2-yl)-11,14,15-trimethyl-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

3-(2-isocyanopropan-2-yl)-11,14,15-trimethyl-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 170685025) has the molecular formula C28H24N3+ and a molecular weight of 402.52 g/mol. Its IUPAC name is 3-(2-isocyanopropan-2-yl)-11,14,15-trimethyl-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: 3-(2-isocyanopropan-2-yl)-11,14,15-trimethyl-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: 170685025
• Molecular Formula: C28H24N3+
• Molecular Weight: 402.52 g/mol
• Exact Mass: 402.20
• IUPAC Name: 3-(2-isocyanopropan-2-yl)-11,14,15-trimethyl-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: [C-]#[N+]C(C)(C)c1cccc2c3cc[n+](C)c4c5c(C)c(C)cc6cccc(c65)n(c12)c34
• InChI: InChI=1S/C28H24N3/c1-16-15-18-9-7-12-22-24(18)23(17(16)2)27-26-20(13-14-30(27)6)19-10-8-11-21(25(19)31(22)26)28(3,4)29-5/h7-15H,1-4,6H3/q+1
• InChIKey: AUEPZTAZKCDCSJ-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 12.65 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.52
LogP ≤ 5	6.59
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 3-(2-isocyanopropan-2-yl)-11,14,15-trimethyl-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 3-(2-isocyanopropan-2-yl)-11,14,15-trimethyl-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 170685025) is 3-(2-isocyanopropan-2-yl)-11,14,15-trimethyl-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 3-(2-isocyanopropan-2-yl)-11,14,15-trimethyl-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 3-(2-isocyanopropan-2-yl)-11,14,15-trimethyl-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 [C-]#[N+]C(C)(C)c1cccc2c3cc[n+](C)c4c5c(C)c(C)cc6cccc(c65)n(c12)c34.

What is the InChIKey of 3-(2-isocyanopropan-2-yl)-11,14,15-trimethyl-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 AUEPZTAZKCDCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N3/c1-16-15-18-9-7-12-22-24(18)23(17(16)2)27-26-20(13-14-30(27)6)19-10-8-11-21(25(19)31(22)26)28(3,4)29-5/h7-15H,1-4,6H3/q+1.

What are the key properties of 3-(2-isocyanopropan-2-yl)-11,14,15-trimethyl-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?

3-(2-isocyanopropan-2-yl)-11,14,15-trimethyl-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 402.52 g/mol, XLogP of 6.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-isocyanopropan-2-yl)-11,14,15-trimethyl-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 170685025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).