19-(3-tert-butylphenyl)-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

C33H29N2+ — CID 170685459

About 19-(3-tert-butylphenyl)-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

19-(3-tert-butylphenyl)-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 (PubChem CID 170685459) has the molecular formula C33H29N2+ and a molecular weight of 453.61 g/mol. Its IUPAC name is 19-(3-tert-butylphenyl)-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.

Molecular Properties

• Compound Name: 19-(3-tert-butylphenyl)-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
• PubChem CID: 170685459
• Molecular Formula: C33H29N2+
• Molecular Weight: 453.61 g/mol
• Exact Mass: 453.23
• IUPAC Name: 19-(3-tert-butylphenyl)-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
• SMILES: Cc1ccc2c3ccccc3n3c4cc(-c5cccc(C(C)(C)C)c5)cc5cc[n+](C)c(c1c23)c54
• InChI: InChI=1S/C33H29N2/c1-20-13-14-26-25-11-6-7-12-27(25)35-28-19-23(21-9-8-10-24(18-21)33(2,3)4)17-22-15-16-34(5)32(30(22)28)29(20)31(26)35/h6-19H,1-5H3/q+1
• InChIKey: OJDMHSFOGWRCOO-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.61
LogP ≤ 5	8.09
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-(3-tert-butylphenyl)-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?

The IUPAC name of 19-(3-tert-butylphenyl)-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 (CID 170685459) is 19-(3-tert-butylphenyl)-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.

What is the SMILES notation for 19-(3-tert-butylphenyl)-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?

The canonical SMILES for 19-(3-tert-butylphenyl)-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 is Cc1ccc2c3ccccc3n3c4cc(-c5cccc(C(C)(C)C)c5)cc5cc[n+](C)c(c1c23)c54.

What is the InChIKey of 19-(3-tert-butylphenyl)-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?

The InChIKey is OJDMHSFOGWRCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N2/c1-20-13-14-26-25-11-6-7-12-27(25)35-28-19-23(21-9-8-10-24(18-21)33(2,3)4)17-22-15-16-34(5)32(30(22)28)29(20)31(26)35/h6-19H,1-5H3/q+1.

What are the key properties of 19-(3-tert-butylphenyl)-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?

19-(3-tert-butylphenyl)-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 has a molecular weight of 453.61 g/mol, XLogP of 8.09, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(3-tert-butylphenyl)-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 is sourced from PubChem (CID 170685459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).