19-(2-isocyanopropan-2-yl)-4,10,11,14-tetramethyl-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

C29H26N3+ — CID 166029431

About 19-(2-isocyanopropan-2-yl)-4,10,11,14-tetramethyl-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)-4,10,11,14-tetramethyl-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 166029431) has the molecular formula C29H26N3+ and a molecular weight of 416.55 g/mol. Its IUPAC name is 19-(2-isocyanopropan-2-yl)-4,10,11,14-tetramethyl-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)-4,10,11,14-tetramethyl-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: 166029431
• Molecular Formula: C29H26N3+
• Molecular Weight: 416.55 g/mol
• Exact Mass: 416.21
• IUPAC Name: 19-(2-isocyanopropan-2-yl)-4,10,11,14-tetramethyl-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)c(C)cc5c6ccc(C)cc6n(c(c1)c23)c54
• InChI: InChI=1S/C29H26N3/c1-16-8-9-21-22-13-17(2)18(3)25-27(22)32(23(21)12-16)24-15-20(29(4,5)30-6)14-19-10-11-31(7)28(25)26(19)24/h8-15H,1-5,7H3/q+1
• InChIKey: WGNDIOJINRYSFL-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 12.65 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.55
LogP ≤ 5	6.89
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)-4,10,11,14-tetramethyl-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)-4,10,11,14-tetramethyl-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 166029431) is 19-(2-isocyanopropan-2-yl)-4,10,11,14-tetramethyl-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)-4,10,11,14-tetramethyl-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)-4,10,11,14-tetramethyl-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)c(C)cc5c6ccc(C)cc6n(c(c1)c23)c54.

What is the InChIKey of 19-(2-isocyanopropan-2-yl)-4,10,11,14-tetramethyl-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 WGNDIOJINRYSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N3/c1-16-8-9-21-22-13-17(2)18(3)25-27(22)32(23(21)12-16)24-15-20(29(4,5)30-6)14-19-10-11-31(7)28(25)26(19)24/h8-15H,1-5,7H3/q+1.

What are the key properties of 19-(2-isocyanopropan-2-yl)-4,10,11,14-tetramethyl-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)-4,10,11,14-tetramethyl-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 416.55 g/mol, XLogP of 6.89, 1 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)-4,10,11,14-tetramethyl-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 166029431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).