3-(2-isocyanopropan-2-yl)-11,14-dimethyl-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

C27H22N3+ — CID 170684967

About 3-(2-isocyanopropan-2-yl)-11,14-dimethyl-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-dimethyl-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 170684967) has the molecular formula C27H22N3+ and a molecular weight of 388.49 g/mol. Its IUPAC name is 3-(2-isocyanopropan-2-yl)-11,14-dimethyl-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-dimethyl-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: 170684967
• Molecular Formula: C27H22N3+
• Molecular Weight: 388.49 g/mol
• Exact Mass: 388.18
• IUPAC Name: 3-(2-isocyanopropan-2-yl)-11,14-dimethyl-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)ccc6cccc(c65)n(c12)c34
• InChI: InChI=1S/C27H22N3/c1-16-12-13-17-8-6-11-21-23(17)22(16)26-25-19(14-15-29(26)5)18-9-7-10-20(24(18)30(21)25)27(2,3)28-4/h6-15H,1-3,5H3/q+1
• InChIKey: RHRNCOZIEPSUOX-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 12.65 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.49
LogP ≤ 5	6.28
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-dimethyl-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-dimethyl-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 170684967) is 3-(2-isocyanopropan-2-yl)-11,14-dimethyl-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-dimethyl-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-dimethyl-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)ccc6cccc(c65)n(c12)c34.

What is the InChIKey of 3-(2-isocyanopropan-2-yl)-11,14-dimethyl-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 RHRNCOZIEPSUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N3/c1-16-12-13-17-8-6-11-21-23(17)22(16)26-25-19(14-15-29(26)5)18-9-7-10-20(24(18)30(21)25)27(2,3)28-4/h6-15H,1-3,5H3/q+1.

What are the key properties of 3-(2-isocyanopropan-2-yl)-11,14-dimethyl-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-dimethyl-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 388.49 g/mol, XLogP of 6.28, 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-dimethyl-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 170684967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).