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

C26H26N2+2 — CID 139380783

IUPAC8-ethyl-11,11-dimethyl-14-(2-methylphenyl)-8,14-diazoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
SMILESCC[n+]1cc2c(c3ccccc31)-c1cc[n+](-c3ccccc3C)cc1C2(C)C
InChIInChI=1S/C26H26N2/c1-5-27-17-22-25(20-11-7-9-13-24(20)27)19-14-15-28(16-21(19)26(22,3)4)23-12-8-6-10-18(23)2/h6-17H,5H2,1-4H3/q+2
InChIKeyPWWBKAAAMJYRCX-UHFFFAOYSA-N
MW366.51 g/mol
LogP5.04
Rot. Bonds2

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

8-ethyl-11,11-dimethyl-14-(2-methylphenyl)-8,14-diazoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (PubChem CID 139380783) has the molecular formula C26H26N2+2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 8-ethyl-11,11-dimethyl-14-(2-methylphenyl)-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 Name8-ethyl-11,11-dimethyl-14-(2-methylphenyl)-8,14-diazoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
PubChem CID139380783
Molecular FormulaC26H26N2+2
Molecular Weight366.51 g/mol
Exact Mass366.21
IUPAC Name8-ethyl-11,11-dimethyl-14-(2-methylphenyl)-8,14-diazoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
SMILESCC[n+]1cc2c(c3ccccc31)-c1cc[n+](-c3ccccc3C)cc1C2(C)C
InChIInChI=1S/C26H26N2/c1-5-27-17-22-25(20-11-7-9-13-24(20)27)19-14-15-28(16-21(19)26(22,3)4)23-12-8-6-10-18(23)2/h6-17H,5H2,1-4H3/q+2
InChIKeyPWWBKAAAMJYRCX-UHFFFAOYSA-N
XLogP5.04
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.51
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-11,11-dimethyl-14-(2-methylphenyl)-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 8-ethyl-11,11-dimethyl-14-(2-methylphenyl)-8,14-diazoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (CID 139380783) is 8-ethyl-11,11-dimethyl-14-(2-methylphenyl)-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 8-ethyl-11,11-dimethyl-14-(2-methylphenyl)-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 8-ethyl-11,11-dimethyl-14-(2-methylphenyl)-8,14-diazoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is CC[n+]1cc2c(c3ccccc31)-c1cc[n+](-c3ccccc3C)cc1C2(C)C.
What is the InChIKey of 8-ethyl-11,11-dimethyl-14-(2-methylphenyl)-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 PWWBKAAAMJYRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2/c1-5-27-17-22-25(20-11-7-9-13-24(20)27)19-14-15-28(16-21(19)26(22,3)4)23-12-8-6-10-18(23)2/h6-17H,5H2,1-4H3/q+2.
What are the key properties of 8-ethyl-11,11-dimethyl-14-(2-methylphenyl)-8,14-diazoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
8-ethyl-11,11-dimethyl-14-(2-methylphenyl)-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 366.51 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-11,11-dimethyl-14-(2-methylphenyl)-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 139380783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).