5-butyl-10,12-diethyl-8,10,11,12-tetramethyl-13-azoniapentacyclo[9.7.1.02,7.08,19.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaene

C30H40N+ — CID 123775962

IUPAC5-butyl-10,12-diethyl-8,10,11,12-tetramethyl-13-azoniapentacyclo[9.7.1.02,7.08,19.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaene
SMILESCCCCc1ccc2c(c1)C1(C)CC(C)(CC)C3(C)C1=C2c1cccc[n+]1C3(C)CC
InChIInChI=1S/C30H40N/c1-8-11-14-21-16-17-22-23(19-21)28(5)20-27(4,9-2)30(7)26(28)25(22)24-15-12-13-18-31(24)29(30,6)10-3/h12-13,15-19H,8-11,14,20H2,1-7H3/q+1
InChIKeyGHXJZWZCGUIQOW-UHFFFAOYSA-N
MW414.66 g/mol
LogP7.36
Rot. Bonds5

About 5-butyl-10,12-diethyl-8,10,11,12-tetramethyl-13-azoniapentacyclo[9.7.1.02,7.08,19.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaene

5-butyl-10,12-diethyl-8,10,11,12-tetramethyl-13-azoniapentacyclo[9.7.1.02,7.08,19.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaene (PubChem CID 123775962) has the molecular formula C30H40N+ and a molecular weight of 414.66 g/mol. Its IUPAC name is 5-butyl-10,12-diethyl-8,10,11,12-tetramethyl-13-azoniapentacyclo[9.7.1.02,7.08,19.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaene.

Molecular Properties

Compound Name5-butyl-10,12-diethyl-8,10,11,12-tetramethyl-13-azoniapentacyclo[9.7.1.02,7.08,19.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaene
PubChem CID123775962
Molecular FormulaC30H40N+
Molecular Weight414.66 g/mol
Exact Mass414.32
IUPAC Name5-butyl-10,12-diethyl-8,10,11,12-tetramethyl-13-azoniapentacyclo[9.7.1.02,7.08,19.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaene
SMILESCCCCc1ccc2c(c1)C1(C)CC(C)(CC)C3(C)C1=C2c1cccc[n+]1C3(C)CC
InChIInChI=1S/C30H40N/c1-8-11-14-21-16-17-22-23(19-21)28(5)20-27(4,9-2)30(7)26(28)25(22)24-15-12-13-18-31(24)29(30,6)10-3/h12-13,15-19H,8-11,14,20H2,1-7H3/q+1
InChIKeyGHXJZWZCGUIQOW-UHFFFAOYSA-N
XLogP7.36
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.66
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-butyl-10,12-diethyl-8,10,11,12-tetramethyl-13-azoniapentacyclo[9.7.1.02,7.08,19.013,18]nonadeca-1(19),2(7),3,5,13,15,17-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

9-butyl-6,7-diethyl-6-methyl-7-[2-[5,5,8,8-tetramethyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]benzo[a]quinolizin-5-ium
CID 123198924
9-butyl-7-[1-[2-(2,5-dimethyl-4-phenylphenyl)pyridin-1-ium-1-yl]propan-2-yl]-6,7-diethyl-6-methylbenzo[a]quinolizin-5-ium
CID 123649214
4-butyl-1-(1,2-diethyl-2-methylcyclobutyl)-2-phenylpyridin-1-ium
CID 123759283
2-(5-butyl-2-methylphenyl)-1-methylpyridin-1-ium
CID 167365680
6,6,7-triethyl-7-methyl-10-(2-methyl-5-pentylphenyl)benzo[a]quinolizin-5-ium
CID 123365931
10-(2-butylcarbazol-9-yl)-6,6,7-triethyl-7-methylbenzo[a]quinolizin-5-ium
CID 123842391
6-ethyl-6,7-dimethyl-7-propylbenzo[a]quinolizin-5-ium
CID 123837266
6,7-diethyl-10-fluoro-6,7-dimethylbenzo[a]quinolizin-5-ium
CID 123834920
6,7-diethyl-7-methyl-10-(2-methyl-5-pentylphenyl)-6-propylbenzo[a]quinolizin-5-ium
CID 123682053
5-butyl-1-(3-butylphenyl)-1,3,3-trimethyl-2H-indene
CID 139620883
2-butyl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium
CID 123556563
10-[3-[3-[3-(3-butylphenyl)-5-phenylphenyl]-5-phenylphenyl]phenyl]-6-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-6,7-diethyl-7-methylbenzo[a]quinolizin-5-ium
CID 123432091

Frequently Asked Questions

What is the IUPAC name of 5-butyl-10,12-diethyl-8,10,11,12-tetramethyl-13-azoniapentacyclo[9.7.1.02,7.08,19.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaene?
The IUPAC name of 5-butyl-10,12-diethyl-8,10,11,12-tetramethyl-13-azoniapentacyclo[9.7.1.02,7.08,19.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaene (CID 123775962) is 5-butyl-10,12-diethyl-8,10,11,12-tetramethyl-13-azoniapentacyclo[9.7.1.02,7.08,19.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaene.
What is the SMILES notation for 5-butyl-10,12-diethyl-8,10,11,12-tetramethyl-13-azoniapentacyclo[9.7.1.02,7.08,19.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaene?
The canonical SMILES for 5-butyl-10,12-diethyl-8,10,11,12-tetramethyl-13-azoniapentacyclo[9.7.1.02,7.08,19.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaene is CCCCc1ccc2c(c1)C1(C)CC(C)(CC)C3(C)C1=C2c1cccc[n+]1C3(C)CC.
What is the InChIKey of 5-butyl-10,12-diethyl-8,10,11,12-tetramethyl-13-azoniapentacyclo[9.7.1.02,7.08,19.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaene?
The InChIKey is GHXJZWZCGUIQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N/c1-8-11-14-21-16-17-22-23(19-21)28(5)20-27(4,9-2)30(7)26(28)25(22)24-15-12-13-18-31(24)29(30,6)10-3/h12-13,15-19H,8-11,14,20H2,1-7H3/q+1.
What are the key properties of 5-butyl-10,12-diethyl-8,10,11,12-tetramethyl-13-azoniapentacyclo[9.7.1.02,7.08,19.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaene?
5-butyl-10,12-diethyl-8,10,11,12-tetramethyl-13-azoniapentacyclo[9.7.1.02,7.08,19.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaene has a molecular weight of 414.66 g/mol, XLogP of 7.36, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-10,12-diethyl-8,10,11,12-tetramethyl-13-azoniapentacyclo[9.7.1.02,7.08,19.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaene is sourced from PubChem (CID 123775962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).