19-cyclohexyl-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene-6-carbonitrile

C31H28N3+ — CID 166030201

About 19-cyclohexyl-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene-6-carbonitrile

19-cyclohexyl-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene-6-carbonitrile (PubChem CID 166030201) has the molecular formula C31H28N3+ and a molecular weight of 442.59 g/mol. Its IUPAC name is 19-cyclohexyl-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene-6-carbonitrile.

Molecular Properties

• Compound Name: 19-cyclohexyl-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene-6-carbonitrile
• PubChem CID: 166030201
• Molecular Formula: C31H28N3+
• Molecular Weight: 442.59 g/mol
• Exact Mass: 442.23
• IUPAC Name: 19-cyclohexyl-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene-6-carbonitrile
• SMILES: Cc1cc2c3c(C#N)cccc3n3c4cc(C5CCCCC5)cc5cc[n+](C)c(c(c1C)c23)c54
• InChI: InChI=1S/C31H28N3/c1-18-14-24-28-22(17-32)10-7-11-25(28)34-26-16-23(20-8-5-4-6-9-20)15-21-12-13-33(3)31(29(21)26)27(19(18)2)30(24)34/h7,10-16,20H,4-6,8-9H2,1-3H3/q+1
• InChIKey: DQPVGFBZLDWEKH-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 32.08 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.59
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'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-cyclohexyl-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene-6-carbonitrile?

The IUPAC name of 19-cyclohexyl-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene-6-carbonitrile (CID 166030201) is 19-cyclohexyl-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene-6-carbonitrile.

What is the SMILES notation for 19-cyclohexyl-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene-6-carbonitrile?

The canonical SMILES for 19-cyclohexyl-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene-6-carbonitrile is Cc1cc2c3c(C#N)cccc3n3c4cc(C5CCCCC5)cc5cc[n+](C)c(c(c1C)c23)c54.

What is the InChIKey of 19-cyclohexyl-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene-6-carbonitrile?

The InChIKey is DQPVGFBZLDWEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N3/c1-18-14-24-28-22(17-32)10-7-11-25(28)34-26-16-23(20-8-5-4-6-9-20)15-21-12-13-33(3)31(29(21)26)27(19(18)2)30(24)34/h7,10-16,20H,4-6,8-9H2,1-3H3/q+1.

What are the key properties of 19-cyclohexyl-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene-6-carbonitrile?

19-cyclohexyl-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene-6-carbonitrile has a molecular weight of 442.59 g/mol, XLogP of 7.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 19-cyclohexyl-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene-6-carbonitrile is sourced from PubChem (CID 166030201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).