20-(2,2-dimethylpropyl)-14,17-dimethyl-3-propan-2-yl-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

C35H35N2+ — CID 170234129

About 20-(2,2-dimethylpropyl)-14,17-dimethyl-3-propan-2-yl-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

20-(2,2-dimethylpropyl)-14,17-dimethyl-3-propan-2-yl-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 (PubChem CID 170234129) has the molecular formula C35H35N2+ and a molecular weight of 483.68 g/mol. Its IUPAC name is 20-(2,2-dimethylpropyl)-14,17-dimethyl-3-propan-2-yl-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.

Molecular Properties

• Compound Name: 20-(2,2-dimethylpropyl)-14,17-dimethyl-3-propan-2-yl-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
• PubChem CID: 170234129
• Molecular Formula: C35H35N2+
• Molecular Weight: 483.68 g/mol
• Exact Mass: 483.28
• IUPAC Name: 20-(2,2-dimethylpropyl)-14,17-dimethyl-3-propan-2-yl-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
• SMILES: Cc1c2cc(CC(C)(C)C)ccc2cc2c1c1c3c(ccc4c5cccc(C(C)C)c5n2c43)cc[n+]1C
• InChI: InChI=1S/C35H35N2/c1-20(2)25-9-8-10-26-27-14-13-23-15-16-36(7)34-30-21(3)28-17-22(19-35(4,5)6)11-12-24(28)18-29(30)37(32(25)26)33(27)31(23)34/h8-18,20H,19H2,1-7H3/q+1
• InChIKey: IHMXJLIWQFDZGY-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.68
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 20-(2,2-dimethylpropyl)-14,17-dimethyl-3-propan-2-yl-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?

The IUPAC name of 20-(2,2-dimethylpropyl)-14,17-dimethyl-3-propan-2-yl-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 (CID 170234129) is 20-(2,2-dimethylpropyl)-14,17-dimethyl-3-propan-2-yl-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.

What is the SMILES notation for 20-(2,2-dimethylpropyl)-14,17-dimethyl-3-propan-2-yl-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?

The canonical SMILES for 20-(2,2-dimethylpropyl)-14,17-dimethyl-3-propan-2-yl-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 is Cc1c2cc(CC(C)(C)C)ccc2cc2c1c1c3c(ccc4c5cccc(C(C)C)c5n2c43)cc[n+]1C.

What is the InChIKey of 20-(2,2-dimethylpropyl)-14,17-dimethyl-3-propan-2-yl-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?

The InChIKey is IHMXJLIWQFDZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N2/c1-20(2)25-9-8-10-26-27-14-13-23-15-16-36(7)34-30-21(3)28-17-22(19-35(4,5)6)11-12-24(28)18-29(30)37(32(25)26)33(27)31(23)34/h8-18,20H,19H2,1-7H3/q+1.

What are the key properties of 20-(2,2-dimethylpropyl)-14,17-dimethyl-3-propan-2-yl-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?

20-(2,2-dimethylpropyl)-14,17-dimethyl-3-propan-2-yl-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 has a molecular weight of 483.68 g/mol, XLogP of 8.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(2,2-dimethylpropyl)-14,17-dimethyl-3-propan-2-yl-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 is sourced from PubChem (CID 170234129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).