14,17,20,24-tetramethyl-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(25),17,19,21,23-tridecaene-4-carbonitrile

C30H22N3+ — CID 169015456

About 14,17,20,24-tetramethyl-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(25),17,19,21,23-tridecaene-4-carbonitrile

14,17,20,24-tetramethyl-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(25),17,19,21,23-tridecaene-4-carbonitrile (PubChem CID 169015456) has the molecular formula C30H22N3+ and a molecular weight of 424.53 g/mol. Its IUPAC name is 14,17,20,24-tetramethyl-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(25),17,19,21,23-tridecaene-4-carbonitrile.

Molecular Properties

• Compound Name: 14,17,20,24-tetramethyl-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(25),17,19,21,23-tridecaene-4-carbonitrile
• PubChem CID: 169015456
• Molecular Formula: C30H22N3+
• Molecular Weight: 424.53 g/mol
• Exact Mass: 424.18
• IUPAC Name: 14,17,20,24-tetramethyl-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(25),17,19,21,23-tridecaene-4-carbonitrile
• SMILES: Cc1ccc2c(C)c3c(c(C)c2c1)c1c2c(ccc4c5ccc(C#N)cc5n3c42)cc[n+]1C
• InChI: InChI=1S/C30H22N3/c1-16-5-8-21-18(3)28-26(17(2)24(21)13-16)30-27-20(11-12-32(30)4)7-10-23-22-9-6-19(15-31)14-25(22)33(28)29(23)27/h5-14H,1-4H3/q+1
• InChIKey: IONWCTNMWXZKEX-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 32.08 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.53
LogP ≤ 5	6.76
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 14,17,20,24-tetramethyl-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(25),17,19,21,23-tridecaene-4-carbonitrile?

The IUPAC name of 14,17,20,24-tetramethyl-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(25),17,19,21,23-tridecaene-4-carbonitrile (CID 169015456) is 14,17,20,24-tetramethyl-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(25),17,19,21,23-tridecaene-4-carbonitrile.

What is the SMILES notation for 14,17,20,24-tetramethyl-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(25),17,19,21,23-tridecaene-4-carbonitrile?

The canonical SMILES for 14,17,20,24-tetramethyl-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(25),17,19,21,23-tridecaene-4-carbonitrile is Cc1ccc2c(C)c3c(c(C)c2c1)c1c2c(ccc4c5ccc(C#N)cc5n3c42)cc[n+]1C.

What is the InChIKey of 14,17,20,24-tetramethyl-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(25),17,19,21,23-tridecaene-4-carbonitrile?

The InChIKey is IONWCTNMWXZKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N3/c1-16-5-8-21-18(3)28-26(17(2)24(21)13-16)30-27-20(11-12-32(30)4)7-10-23-22-9-6-19(15-31)14-25(22)33(28)29(23)27/h5-14H,1-4H3/q+1.

What are the key properties of 14,17,20,24-tetramethyl-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(25),17,19,21,23-tridecaene-4-carbonitrile?

14,17,20,24-tetramethyl-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(25),17,19,21,23-tridecaene-4-carbonitrile has a molecular weight of 424.53 g/mol, XLogP of 6.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14,17,20,24-tetramethyl-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(25),17,19,21,23-tridecaene-4-carbonitrile is sourced from PubChem (CID 169015456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).