19-tert-butyl-3,5,6,9-tetramethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaene

C29H29N2+ — CID 170231499

About 19-tert-butyl-3,5,6,9-tetramethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaene

19-tert-butyl-3,5,6,9-tetramethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaene (PubChem CID 170231499) has the molecular formula C29H29N2+ and a molecular weight of 405.57 g/mol. Its IUPAC name is 19-tert-butyl-3,5,6,9-tetramethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaene.

Molecular Properties

• Compound Name: 19-tert-butyl-3,5,6,9-tetramethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaene
• PubChem CID: 170231499
• Molecular Formula: C29H29N2+
• Molecular Weight: 405.57 g/mol
• Exact Mass: 405.23
• IUPAC Name: 19-tert-butyl-3,5,6,9-tetramethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaene
• SMILES: Cc1cc(C)c2c(c1C)c1c3c(ccc4c5ccc(C(C)(C)C)cc5n2c43)cc[n+]1C
• InChI: InChI=1S/C29H29N2/c1-16-14-17(2)26-24(18(16)3)28-25-19(12-13-30(28)7)8-10-22-21-11-9-20(29(4,5)6)15-23(21)31(26)27(22)25/h8-15H,1-7H3/q+1
• InChIKey: JQKPKYUDUDGJLP-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.57
LogP ≤ 5	7.04
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 19-tert-butyl-3,5,6,9-tetramethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaene?

The IUPAC name of 19-tert-butyl-3,5,6,9-tetramethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaene (CID 170231499) is 19-tert-butyl-3,5,6,9-tetramethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaene.

What is the SMILES notation for 19-tert-butyl-3,5,6,9-tetramethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaene?

The canonical SMILES for 19-tert-butyl-3,5,6,9-tetramethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaene is Cc1cc(C)c2c(c1C)c1c3c(ccc4c5ccc(C(C)(C)C)cc5n2c43)cc[n+]1C.

What is the InChIKey of 19-tert-butyl-3,5,6,9-tetramethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaene?

The InChIKey is JQKPKYUDUDGJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N2/c1-16-14-17(2)26-24(18(16)3)28-25-19(12-13-30(28)7)8-10-22-21-11-9-20(29(4,5)6)15-23(21)31(26)27(22)25/h8-15H,1-7H3/q+1.

What are the key properties of 19-tert-butyl-3,5,6,9-tetramethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaene?

19-tert-butyl-3,5,6,9-tetramethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaene has a molecular weight of 405.57 g/mol, XLogP of 7.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 19-tert-butyl-3,5,6,9-tetramethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaene is sourced from PubChem (CID 170231499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).