14-heptyl-8-(3-methoxyphenyl)-11,11-dimethyl-8,14-diazoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

C31H36N2O+2 — CID 153419529

IUPAC14-heptyl-8-(3-methoxyphenyl)-11,11-dimethyl-8,14-diazoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
SMILESCCCCCCC[n+]1ccc2c(c1)C(C)(C)c1c[n+](-c3cccc(OC)c3)c3ccccc3c1-2
InChIInChI=1S/C31H36N2O/c1-5-6-7-8-11-18-32-19-17-25-27(21-32)31(2,3)28-22-33(23-13-12-14-24(20-23)34-4)29-16-10-9-15-26(29)30(25)28/h9-10,12-17,19-22H,5-8,11,18H2,1-4H3/q+2
InChIKeyVGDPZFSLWMEIFE-UHFFFAOYSA-N
MW452.64 g/mol
LogP6.69
Rot. Bonds8

About 14-heptyl-8-(3-methoxyphenyl)-11,11-dimethyl-8,14-diazoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

14-heptyl-8-(3-methoxyphenyl)-11,11-dimethyl-8,14-diazoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (PubChem CID 153419529) has the molecular formula C31H36N2O+2 and a molecular weight of 452.64 g/mol. Its IUPAC name is 14-heptyl-8-(3-methoxyphenyl)-11,11-dimethyl-8,14-diazoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene.

Molecular Properties

Compound Name14-heptyl-8-(3-methoxyphenyl)-11,11-dimethyl-8,14-diazoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
PubChem CID153419529
Molecular FormulaC31H36N2O+2
Molecular Weight452.64 g/mol
Exact Mass452.28
IUPAC Name14-heptyl-8-(3-methoxyphenyl)-11,11-dimethyl-8,14-diazoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
SMILESCCCCCCC[n+]1ccc2c(c1)C(C)(C)c1c[n+](-c3cccc(OC)c3)c3ccccc3c1-2
InChIInChI=1S/C31H36N2O/c1-5-6-7-8-11-18-32-19-17-25-27(21-32)31(2,3)28-22-33(23-13-12-14-24(20-23)34-4)29-16-10-9-15-26(29)30(25)28/h9-10,12-17,19-22H,5-8,11,18H2,1-4H3/q+2
InChIKeyVGDPZFSLWMEIFE-UHFFFAOYSA-N
XLogP6.69
TPSA16.99 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 14-heptyl-8-(3-methoxyphenyl)-11,11-dimethyl-8,14-diazoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-heptyl-8-(3-methoxyphenyl)-11,11-dimethyl-8,14-diazoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
The IUPAC name of 14-heptyl-8-(3-methoxyphenyl)-11,11-dimethyl-8,14-diazoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (CID 153419529) is 14-heptyl-8-(3-methoxyphenyl)-11,11-dimethyl-8,14-diazoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene.
What is the SMILES notation for 14-heptyl-8-(3-methoxyphenyl)-11,11-dimethyl-8,14-diazoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
The canonical SMILES for 14-heptyl-8-(3-methoxyphenyl)-11,11-dimethyl-8,14-diazoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is CCCCCCC[n+]1ccc2c(c1)C(C)(C)c1c[n+](-c3cccc(OC)c3)c3ccccc3c1-2.
What is the InChIKey of 14-heptyl-8-(3-methoxyphenyl)-11,11-dimethyl-8,14-diazoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
The InChIKey is VGDPZFSLWMEIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O/c1-5-6-7-8-11-18-32-19-17-25-27(21-32)31(2,3)28-22-33(23-13-12-14-24(20-23)34-4)29-16-10-9-15-26(29)30(25)28/h9-10,12-17,19-22H,5-8,11,18H2,1-4H3/q+2.
What are the key properties of 14-heptyl-8-(3-methoxyphenyl)-11,11-dimethyl-8,14-diazoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
14-heptyl-8-(3-methoxyphenyl)-11,11-dimethyl-8,14-diazoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene has a molecular weight of 452.64 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14-heptyl-8-(3-methoxyphenyl)-11,11-dimethyl-8,14-diazoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is sourced from PubChem (CID 153419529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).