16-butyl-2,4-diethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16-heptaene

C27H34N+ — CID 123169277

IUPAC16-butyl-2,4-diethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16-heptaene
SMILESCCCCc1cccc2c1CC[N+]1=C2c2ccccc2C2(CC)C(C)C12CC
InChIInChI=1S/C27H34N/c1-5-8-12-20-13-11-15-22-21(20)17-18-28-25(22)23-14-9-10-16-24(23)26(6-2)19(4)27(26,28)7-3/h9-11,13-16,19H,5-8,12,17-18H2,1-4H3/q+1
InChIKeyCHGQJDFCAFENIX-UHFFFAOYSA-N
MW372.58 g/mol
LogP5.90
Rot. Bonds5

About 16-butyl-2,4-diethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16-heptaene

16-butyl-2,4-diethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16-heptaene (PubChem CID 123169277) has the molecular formula C27H34N+ and a molecular weight of 372.58 g/mol. Its IUPAC name is 16-butyl-2,4-diethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16-heptaene.

Molecular Properties

Compound Name16-butyl-2,4-diethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16-heptaene
PubChem CID123169277
Molecular FormulaC27H34N+
Molecular Weight372.58 g/mol
Exact Mass372.27
IUPAC Name16-butyl-2,4-diethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16-heptaene
SMILESCCCCc1cccc2c1CC[N+]1=C2c2ccccc2C2(CC)C(C)C12CC
InChIInChI=1S/C27H34N/c1-5-8-12-20-13-11-15-22-21(20)17-18-28-25(22)23-14-9-10-16-24(23)26(6-2)19(4)27(26,28)7-3/h9-11,13-16,19H,5-8,12,17-18H2,1-4H3/q+1
InChIKeyCHGQJDFCAFENIX-UHFFFAOYSA-N
XLogP5.90
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.58
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 16-butyl-2,4-diethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16-heptaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-diethyl-3-methyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene
CID 123294446
[2-butyl-6-(2-methylphenyl)phenyl]phosphane
CID 154051164
5-butylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67993930
CID 159940559
CID 159940559
8-butylspiro[2,3-dihydro-1H-naphthalene-4,5'-bicyclo[2.2.1]hept-2-ene]
CID 173380637
1-butyl-2-(4-methylphenyl)benzene
CID 58626581
3-(2-butylphenyl)-3-propyldioxirane
CID 141039905
4-butyl-2,3-dihydro-1H-inden-1-amine
CID 103852528
1-butyl-5-methyl-9H-fluorene
CID 173246680
2-(2,6-dioxopiperidin-3-yl)-4-undecylisoindole-1,3-dione
CID 158773174
16-butyl-2,4-diethyl-3-methylidene-11,18-diazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene
CID 126591674
6-butyl-2,3,4,5-tetrahydro-1H-3-benzazepine;ethane
CID 142198128

Frequently Asked Questions

What is the IUPAC name of 16-butyl-2,4-diethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16-heptaene?
The IUPAC name of 16-butyl-2,4-diethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16-heptaene (CID 123169277) is 16-butyl-2,4-diethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16-heptaene.
What is the SMILES notation for 16-butyl-2,4-diethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16-heptaene?
The canonical SMILES for 16-butyl-2,4-diethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16-heptaene is CCCCc1cccc2c1CC[N+]1=C2c2ccccc2C2(CC)C(C)C12CC.
What is the InChIKey of 16-butyl-2,4-diethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16-heptaene?
The InChIKey is CHGQJDFCAFENIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N/c1-5-8-12-20-13-11-15-22-21(20)17-18-28-25(22)23-14-9-10-16-24(23)26(6-2)19(4)27(26,28)7-3/h9-11,13-16,19H,5-8,12,17-18H2,1-4H3/q+1.
What are the key properties of 16-butyl-2,4-diethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16-heptaene?
16-butyl-2,4-diethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16-heptaene has a molecular weight of 372.58 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 16-butyl-2,4-diethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16-heptaene is sourced from PubChem (CID 123169277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).