8-tert-butyl-2,5-dimethyl-16-(4-methylpentyl)-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6(11),7,9,13(18),14,16,19-nonaene

C31H38N+ — CID 123420933

IUPAC8-tert-butyl-2,5-dimethyl-16-(4-methylpentyl)-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6(11),7,9,13(18),14,16,19-nonaene
SMILESCC(C)CCCc1ccc2c3[n+](ccc2c1)C1(C)C=CC1(C)c1cc(C(C)(C)C)ccc1-3
InChIInChI=1S/C31H38N/c1-21(2)9-8-10-22-11-13-25-23(19-22)15-18-32-28(25)26-14-12-24(29(3,4)5)20-27(26)30(6)16-17-31(30,32)7/h11-21H,8-10H2,1-7H3/q+1
InChIKeyHNUNNPURXTWLIK-UHFFFAOYSA-N
MW424.65 g/mol
LogP7.63
Rot. Bonds4

About 8-tert-butyl-2,5-dimethyl-16-(4-methylpentyl)-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6(11),7,9,13(18),14,16,19-nonaene

8-tert-butyl-2,5-dimethyl-16-(4-methylpentyl)-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6(11),7,9,13(18),14,16,19-nonaene (PubChem CID 123420933) has the molecular formula C31H38N+ and a molecular weight of 424.65 g/mol. Its IUPAC name is 8-tert-butyl-2,5-dimethyl-16-(4-methylpentyl)-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6(11),7,9,13(18),14,16,19-nonaene.

Molecular Properties

Compound Name8-tert-butyl-2,5-dimethyl-16-(4-methylpentyl)-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6(11),7,9,13(18),14,16,19-nonaene
PubChem CID123420933
Molecular FormulaC31H38N+
Molecular Weight424.65 g/mol
Exact Mass424.30
IUPAC Name8-tert-butyl-2,5-dimethyl-16-(4-methylpentyl)-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6(11),7,9,13(18),14,16,19-nonaene
SMILESCC(C)CCCc1ccc2c3[n+](ccc2c1)C1(C)C=CC1(C)c1cc(C(C)(C)C)ccc1-3
InChIInChI=1S/C31H38N/c1-21(2)9-8-10-22-11-13-25-23(19-22)15-18-32-28(25)26-14-12-24(29(3,4)5)20-27(26)30(6)16-17-31(30,32)7/h11-21H,8-10H2,1-7H3/q+1
InChIKeyHNUNNPURXTWLIK-UHFFFAOYSA-N
XLogP7.63
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.65
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-2,5-dimethyl-16-(4-methylpentyl)-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6(11),7,9,13(18),14,16,19-nonaene?
The IUPAC name of 8-tert-butyl-2,5-dimethyl-16-(4-methylpentyl)-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6(11),7,9,13(18),14,16,19-nonaene (CID 123420933) is 8-tert-butyl-2,5-dimethyl-16-(4-methylpentyl)-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6(11),7,9,13(18),14,16,19-nonaene.
What is the SMILES notation for 8-tert-butyl-2,5-dimethyl-16-(4-methylpentyl)-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6(11),7,9,13(18),14,16,19-nonaene?
The canonical SMILES for 8-tert-butyl-2,5-dimethyl-16-(4-methylpentyl)-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6(11),7,9,13(18),14,16,19-nonaene is CC(C)CCCc1ccc2c3[n+](ccc2c1)C1(C)C=CC1(C)c1cc(C(C)(C)C)ccc1-3.
What is the InChIKey of 8-tert-butyl-2,5-dimethyl-16-(4-methylpentyl)-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6(11),7,9,13(18),14,16,19-nonaene?
The InChIKey is HNUNNPURXTWLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N/c1-21(2)9-8-10-22-11-13-25-23(19-22)15-18-32-28(25)26-14-12-24(29(3,4)5)20-27(26)30(6)16-17-31(30,32)7/h11-21H,8-10H2,1-7H3/q+1.
What are the key properties of 8-tert-butyl-2,5-dimethyl-16-(4-methylpentyl)-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6(11),7,9,13(18),14,16,19-nonaene?
8-tert-butyl-2,5-dimethyl-16-(4-methylpentyl)-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6(11),7,9,13(18),14,16,19-nonaene has a molecular weight of 424.65 g/mol, XLogP of 7.63, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-2,5-dimethyl-16-(4-methylpentyl)-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6(11),7,9,13(18),14,16,19-nonaene is sourced from PubChem (CID 123420933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).