14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene-5-carbonitrile

C28H18N3+ — CID 170232059

About 14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene-5-carbonitrile

14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene-5-carbonitrile (PubChem CID 170232059) has the molecular formula C28H18N3+ and a molecular weight of 396.47 g/mol. Its IUPAC name is 14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene-5-carbonitrile.

Molecular Properties

• Compound Name: 14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene-5-carbonitrile
• PubChem CID: 170232059
• Molecular Formula: C28H18N3+
• Molecular Weight: 396.47 g/mol
• Exact Mass: 396.15
• IUPAC Name: 14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene-5-carbonitrile
• SMILES: Cc1c2ccccc2cc2c1c1c3c(ccc4c5cc(C#N)ccc5n2c43)cc[n+]1C
• InChI: InChI=1S/C28H18N3/c1-16-20-6-4-3-5-19(20)14-24-25(16)28-26-18(11-12-30(28)2)8-9-21-22-13-17(15-29)7-10-23(22)31(24)27(21)26/h3-14H,1-2H3/q+1
• InChIKey: IUFFHDMMNCGXTP-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 32.08 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.47
LogP ≤ 5	6.15
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 14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene-5-carbonitrile?

The IUPAC name of 14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene-5-carbonitrile (CID 170232059) is 14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene-5-carbonitrile.

What is the SMILES notation for 14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene-5-carbonitrile?

The canonical SMILES for 14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene-5-carbonitrile is Cc1c2ccccc2cc2c1c1c3c(ccc4c5cc(C#N)ccc5n2c43)cc[n+]1C.

What is the InChIKey of 14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene-5-carbonitrile?

The InChIKey is IUFFHDMMNCGXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N3/c1-16-20-6-4-3-5-19(20)14-24-25(16)28-26-18(11-12-30(28)2)8-9-21-22-13-17(15-29)7-10-23(22)31(24)27(21)26/h3-14H,1-2H3/q+1.

What are the key properties of 14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene-5-carbonitrile?

14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene-5-carbonitrile has a molecular weight of 396.47 g/mol, XLogP of 6.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene-5-carbonitrile is sourced from PubChem (CID 170232059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).