3-isocyano-19-(2-isocyanopropan-2-yl)-10,11,14-trimethyl-1-aza-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

C29H23N4+ — CID 166029520

About 3-isocyano-19-(2-isocyanopropan-2-yl)-10,11,14-trimethyl-1-aza-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

3-isocyano-19-(2-isocyanopropan-2-yl)-10,11,14-trimethyl-1-aza-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 166029520) has the molecular formula C29H23N4+ and a molecular weight of 427.53 g/mol. Its IUPAC name is 3-isocyano-19-(2-isocyanopropan-2-yl)-10,11,14-trimethyl-1-aza-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: 3-isocyano-19-(2-isocyanopropan-2-yl)-10,11,14-trimethyl-1-aza-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: 166029520
• Molecular Formula: C29H23N4+
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.19
• IUPAC Name: 3-isocyano-19-(2-isocyanopropan-2-yl)-10,11,14-trimethyl-1-aza-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: [C-]#[N+]c1cccc2c3cc(C)c(C)c4c3n(c3cc(C(C)(C)[N+]#[C-])cc5cc[n+](C)c4c53)c12
• InChI: InChI=1S/C29H23N4/c1-16-13-21-20-9-8-10-22(30-5)26(20)33-23-15-19(29(3,4)31-6)14-18-11-12-32(7)28(25(18)23)24(17(16)2)27(21)33/h8-15H,1-4,7H3/q+1
• InChIKey: VBIXFWOGYWIAHB-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 17.01 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	7.14
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-isocyano-19-(2-isocyanopropan-2-yl)-10,11,14-trimethyl-1-aza-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 3-isocyano-19-(2-isocyanopropan-2-yl)-10,11,14-trimethyl-1-aza-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 166029520) is 3-isocyano-19-(2-isocyanopropan-2-yl)-10,11,14-trimethyl-1-aza-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 3-isocyano-19-(2-isocyanopropan-2-yl)-10,11,14-trimethyl-1-aza-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 3-isocyano-19-(2-isocyanopropan-2-yl)-10,11,14-trimethyl-1-aza-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 [C-]#[N+]c1cccc2c3cc(C)c(C)c4c3n(c3cc(C(C)(C)[N+]#[C-])cc5cc[n+](C)c4c53)c12.

What is the InChIKey of 3-isocyano-19-(2-isocyanopropan-2-yl)-10,11,14-trimethyl-1-aza-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 VBIXFWOGYWIAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N4/c1-16-13-21-20-9-8-10-22(30-5)26(20)33-23-15-19(29(3,4)31-6)14-18-11-12-32(7)28(25(18)23)24(17(16)2)27(21)33/h8-15H,1-4,7H3/q+1.

What are the key properties of 3-isocyano-19-(2-isocyanopropan-2-yl)-10,11,14-trimethyl-1-aza-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?

3-isocyano-19-(2-isocyanopropan-2-yl)-10,11,14-trimethyl-1-aza-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 427.53 g/mol, XLogP of 7.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-isocyano-19-(2-isocyanopropan-2-yl)-10,11,14-trimethyl-1-aza-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 166029520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).