19-(1-adamantyl)-11,14-dimethyl-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

C34H30N3+ — CID 170684774

About 19-(1-adamantyl)-11,14-dimethyl-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-(1-adamantyl)-11,14-dimethyl-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 170684774) has the molecular formula C34H30N3+ and a molecular weight of 480.64 g/mol. Its IUPAC name is 19-(1-adamantyl)-11,14-dimethyl-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-(1-adamantyl)-11,14-dimethyl-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: 170684774
• Molecular Formula: C34H30N3+
• Molecular Weight: 480.64 g/mol
• Exact Mass: 480.24
• IUPAC Name: 19-(1-adamantyl)-11,14-dimethyl-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: Cc1ccc2c3c(C#N)cccc3n3c4cc(C56CC7CC(CC(C7)C5)C6)cc5cc[n+](C)c(c1c23)c54
• InChI: InChI=1S/C34H30N3/c1-19-6-7-26-30-24(18-35)4-3-5-27(30)37-28-14-25(34-15-20-10-21(16-34)12-22(11-20)17-34)13-23-8-9-36(2)33(31(23)28)29(19)32(26)37/h3-9,13-14,20-22H,10-12,15-17H2,1-2H3/q+1
• InChIKey: YVTWHRWPFNQBDQ-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 32.08 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.64
LogP ≤ 5	7.46
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-(1-adamantyl)-11,14-dimethyl-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-(1-adamantyl)-11,14-dimethyl-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 170684774) is 19-(1-adamantyl)-11,14-dimethyl-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-(1-adamantyl)-11,14-dimethyl-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-(1-adamantyl)-11,14-dimethyl-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 Cc1ccc2c3c(C#N)cccc3n3c4cc(C56CC7CC(CC(C7)C5)C6)cc5cc[n+](C)c(c1c23)c54.

What is the InChIKey of 19-(1-adamantyl)-11,14-dimethyl-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 YVTWHRWPFNQBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N3/c1-19-6-7-26-30-24(18-35)4-3-5-27(30)37-28-14-25(34-15-20-10-21(16-34)12-22(11-20)17-34)13-23-8-9-36(2)33(31(23)28)29(19)32(26)37/h3-9,13-14,20-22H,10-12,15-17H2,1-2H3/q+1.

What are the key properties of 19-(1-adamantyl)-11,14-dimethyl-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-(1-adamantyl)-11,14-dimethyl-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 480.64 g/mol, XLogP of 7.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(1-adamantyl)-11,14-dimethyl-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 170684774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).