19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-4-propan-2-yl-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

C31H30N3+ — CID 170685542

About 19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-4-propan-2-yl-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

19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-4-propan-2-yl-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 170685542) has the molecular formula C31H30N3+ and a molecular weight of 444.60 g/mol. Its IUPAC name is 19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-4-propan-2-yl-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: 19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-4-propan-2-yl-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: 170685542
• Molecular Formula: C31H30N3+
• Molecular Weight: 444.60 g/mol
• Exact Mass: 444.24
• IUPAC Name: 19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-4-propan-2-yl-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+]C(C)(C)Cc1cc2cc[n+](C)c3c4c(C)ccc5c6ccc(C(C)C)cc6n(c(c1)c23)c54
• InChI: InChI=1S/C31H30N3/c1-18(2)21-9-11-23-24-10-8-19(3)27-29(24)34(25(23)16-21)26-15-20(17-31(4,5)32-6)14-22-12-13-33(7)30(27)28(22)26/h8-16,18H,17H2,1-5,7H3/q+1
• InChIKey: WRVYFBNYTPRIBR-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 12.65 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.60
LogP ≤ 5	7.49
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 19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-4-propan-2-yl-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 19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-4-propan-2-yl-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 170685542) is 19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-4-propan-2-yl-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 19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-4-propan-2-yl-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 19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-4-propan-2-yl-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+]C(C)(C)Cc1cc2cc[n+](C)c3c4c(C)ccc5c6ccc(C(C)C)cc6n(c(c1)c23)c54.

What is the InChIKey of 19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-4-propan-2-yl-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 WRVYFBNYTPRIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N3/c1-18(2)21-9-11-23-24-10-8-19(3)27-29(24)34(25(23)16-21)26-15-20(17-31(4,5)32-6)14-22-12-13-33(7)30(27)28(22)26/h8-16,18H,17H2,1-5,7H3/q+1.

What are the key properties of 19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-4-propan-2-yl-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?

19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-4-propan-2-yl-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 444.60 g/mol, XLogP of 7.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-4-propan-2-yl-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 170685542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).