2,5-diethyl-13-phenyl-13-aza-1-azoniapentacyclo[10.7.0.02,5.06,11.014,19]nonadeca-1(12),6,8,10,14,16,18-heptaene

C27H27N2+ — CID 91513471

IUPAC2,5-diethyl-13-phenyl-13-aza-1-azoniapentacyclo[10.7.0.02,5.06,11.014,19]nonadeca-1(12),6,8,10,14,16,18-heptaene
SMILESCCC12CCC1(CC)[n+]1c(n(-c3ccccc3)c3ccccc31)-c1ccccc12
InChIInChI=1S/C27H27N2/c1-3-26-18-19-27(26,4-2)29-24-17-11-10-16-23(24)28(20-12-6-5-7-13-20)25(29)21-14-8-9-15-22(21)26/h5-17H,3-4,18-19H2,1-2H3/q+1
InChIKeyIUYQSZDFIMHTEN-UHFFFAOYSA-N
MW379.53 g/mol
LogP6.15
Rot. Bonds3

About 2,5-diethyl-13-phenyl-13-aza-1-azoniapentacyclo[10.7.0.02,5.06,11.014,19]nonadeca-1(12),6,8,10,14,16,18-heptaene

2,5-diethyl-13-phenyl-13-aza-1-azoniapentacyclo[10.7.0.02,5.06,11.014,19]nonadeca-1(12),6,8,10,14,16,18-heptaene (PubChem CID 91513471) has the molecular formula C27H27N2+ and a molecular weight of 379.53 g/mol. Its IUPAC name is 2,5-diethyl-13-phenyl-13-aza-1-azoniapentacyclo[10.7.0.02,5.06,11.014,19]nonadeca-1(12),6,8,10,14,16,18-heptaene.

Molecular Properties

Compound Name2,5-diethyl-13-phenyl-13-aza-1-azoniapentacyclo[10.7.0.02,5.06,11.014,19]nonadeca-1(12),6,8,10,14,16,18-heptaene
PubChem CID91513471
Molecular FormulaC27H27N2+
Molecular Weight379.53 g/mol
Exact Mass379.22
IUPAC Name2,5-diethyl-13-phenyl-13-aza-1-azoniapentacyclo[10.7.0.02,5.06,11.014,19]nonadeca-1(12),6,8,10,14,16,18-heptaene
SMILESCCC12CCC1(CC)[n+]1c(n(-c3ccccc3)c3ccccc31)-c1ccccc12
InChIInChI=1S/C27H27N2/c1-3-26-18-19-27(26,4-2)29-24-17-11-10-16-23(24)28(20-12-6-5-7-13-20)25(29)21-14-8-9-15-22(21)26/h5-17H,3-4,18-19H2,1-2H3/q+1
InChIKeyIUYQSZDFIMHTEN-UHFFFAOYSA-N
XLogP6.15
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,5-diethyl-13-phenyl-13-aza-1-azoniapentacyclo[10.7.0.02,5.06,11.014,19]nonadeca-1(12),6,8,10,14,16,18-heptaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,5-diethyl-13-phenyl-13-aza-1-azoniapentacyclo[10.7.0.02,5.06,11.014,19]nonadeca-1(12),6,8,10,14,16,18-heptaene?
The IUPAC name of 2,5-diethyl-13-phenyl-13-aza-1-azoniapentacyclo[10.7.0.02,5.06,11.014,19]nonadeca-1(12),6,8,10,14,16,18-heptaene (CID 91513471) is 2,5-diethyl-13-phenyl-13-aza-1-azoniapentacyclo[10.7.0.02,5.06,11.014,19]nonadeca-1(12),6,8,10,14,16,18-heptaene.
What is the SMILES notation for 2,5-diethyl-13-phenyl-13-aza-1-azoniapentacyclo[10.7.0.02,5.06,11.014,19]nonadeca-1(12),6,8,10,14,16,18-heptaene?
The canonical SMILES for 2,5-diethyl-13-phenyl-13-aza-1-azoniapentacyclo[10.7.0.02,5.06,11.014,19]nonadeca-1(12),6,8,10,14,16,18-heptaene is CCC12CCC1(CC)[n+]1c(n(-c3ccccc3)c3ccccc31)-c1ccccc12.
What is the InChIKey of 2,5-diethyl-13-phenyl-13-aza-1-azoniapentacyclo[10.7.0.02,5.06,11.014,19]nonadeca-1(12),6,8,10,14,16,18-heptaene?
The InChIKey is IUYQSZDFIMHTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N2/c1-3-26-18-19-27(26,4-2)29-24-17-11-10-16-23(24)28(20-12-6-5-7-13-20)25(29)21-14-8-9-15-22(21)26/h5-17H,3-4,18-19H2,1-2H3/q+1.
What are the key properties of 2,5-diethyl-13-phenyl-13-aza-1-azoniapentacyclo[10.7.0.02,5.06,11.014,19]nonadeca-1(12),6,8,10,14,16,18-heptaene?
2,5-diethyl-13-phenyl-13-aza-1-azoniapentacyclo[10.7.0.02,5.06,11.014,19]nonadeca-1(12),6,8,10,14,16,18-heptaene has a molecular weight of 379.53 g/mol, XLogP of 6.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diethyl-13-phenyl-13-aza-1-azoniapentacyclo[10.7.0.02,5.06,11.014,19]nonadeca-1(12),6,8,10,14,16,18-heptaene is sourced from PubChem (CID 91513471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).