19-(2-isocyanopropan-2-yl)-11,14-dimethyl-5-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

C30H28N3+ — CID 170684748

About 19-(2-isocyanopropan-2-yl)-11,14-dimethyl-5-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-isocyanopropan-2-yl)-11,14-dimethyl-5-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 170684748) has the molecular formula C30H28N3+ and a molecular weight of 430.58 g/mol. Its IUPAC name is 19-(2-isocyanopropan-2-yl)-11,14-dimethyl-5-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-isocyanopropan-2-yl)-11,14-dimethyl-5-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: 170684748
• Molecular Formula: C30H28N3+
• Molecular Weight: 430.58 g/mol
• Exact Mass: 430.23
• IUPAC Name: 19-(2-isocyanopropan-2-yl)-11,14-dimethyl-5-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)c1cc2cc[n+](C)c3c4c(C)ccc5c6cc(C(C)C)ccc6n(c(c1)c23)c54
• InChI: InChI=1S/C30H28N3/c1-17(2)19-9-11-24-23(15-19)22-10-8-18(3)26-28(22)33(24)25-16-21(30(4,5)31-6)14-20-12-13-32(7)29(26)27(20)25/h8-17H,1-5,7H3/q+1
• InChIKey: RRXCEKKAJHBJNM-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 12.65 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.58
LogP ≤ 5	7.40
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-isocyanopropan-2-yl)-11,14-dimethyl-5-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-isocyanopropan-2-yl)-11,14-dimethyl-5-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 170684748) is 19-(2-isocyanopropan-2-yl)-11,14-dimethyl-5-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-isocyanopropan-2-yl)-11,14-dimethyl-5-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-isocyanopropan-2-yl)-11,14-dimethyl-5-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)c1cc2cc[n+](C)c3c4c(C)ccc5c6cc(C(C)C)ccc6n(c(c1)c23)c54.

What is the InChIKey of 19-(2-isocyanopropan-2-yl)-11,14-dimethyl-5-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 RRXCEKKAJHBJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N3/c1-17(2)19-9-11-24-23(15-19)22-10-8-18(3)26-28(22)33(24)25-16-21(30(4,5)31-6)14-20-12-13-32(7)29(26)27(20)25/h8-17H,1-5,7H3/q+1.

What are the key properties of 19-(2-isocyanopropan-2-yl)-11,14-dimethyl-5-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-isocyanopropan-2-yl)-11,14-dimethyl-5-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 430.58 g/mol, XLogP of 7.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(2-isocyanopropan-2-yl)-11,14-dimethyl-5-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 170684748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).