3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene

C29H34N+ — CID 123953483

IUPAC3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene
SMILESCCCCc1cc2c3c4[n+](ccc3c1)C(CC)(CC)C=Cc1cccc(c1-4)C2(C)C
InChIInChI=1S/C29H34N/c1-6-9-11-20-18-22-15-17-30-27-25-21(14-16-29(30,7-2)8-3)12-10-13-23(25)28(4,5)24(19-20)26(22)27/h10,12-19H,6-9,11H2,1-5H3/q+1
InChIKeyIAILNBDPAGAOTF-UHFFFAOYSA-N
MW396.60 g/mol
LogP7.32
Rot. Bonds5

About 3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene

3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene (PubChem CID 123953483) has the molecular formula C29H34N+ and a molecular weight of 396.60 g/mol. Its IUPAC name is 3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene.

Molecular Properties

Compound Name3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene
PubChem CID123953483
Molecular FormulaC29H34N+
Molecular Weight396.60 g/mol
Exact Mass396.27
IUPAC Name3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene
SMILESCCCCc1cc2c3c4[n+](ccc3c1)C(CC)(CC)C=Cc1cccc(c1-4)C2(C)C
InChIInChI=1S/C29H34N/c1-6-9-11-20-18-22-15-17-30-27-25-21(14-16-29(30,7-2)8-3)12-10-13-23(25)28(4,5)24(19-20)26(22)27/h10,12-19H,6-9,11H2,1-5H3/q+1
InChIKeyIAILNBDPAGAOTF-UHFFFAOYSA-N
XLogP7.32
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.60
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene 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

3'-butyl-9',9'-diethyl-10,20',20'-trimethylspiro[7H-benzo[a]quinolizin-5-ium-6,11'-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12,14,16-octaene]
CID 123972823
11,16-dibutyl-3-(3-ethylpentan-3-yl)-8,8-dimethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 123304383
4-[(3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaen-11-yl)methoxy]pent-3-en-2-one
CID 123547255
3-butyl-11,11-diethyl-20,20-dimethyl-10-[[4-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12,14,16-octaene
CID 123915715
3'-butyl-10,11',11'-triethyl-20',20'-dimethylspiro[7H-benzo[a]quinolizin-5-ium-6,10'-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12,14,16-octaene]
CID 123822316
3-butyl-11-[[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]methyl]-9,9-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene
CID 123799848
8,8-diethyl-13-pentylisoquinolino[1,2-a][2]benzazepin-7-ium
CID 123584763
13-butyl-2,2-diethyl-1-azoniatetracyclo[7.6.2.05,17.012,16]heptadeca-1(16),3,5,7,9(17),10,12,14-octaene
CID 123464616
14-butyl-7-[2-(1,3-dimethyl-4-methylidene-3H-pyridin-1-ium-2-yl)-3,4-dimethylphenyl]-6,8-diethyl-2-fluoro-7,20,20-trimethyl-9-azoniahexacyclo[14.3.1.05,19.06,8.09,18.012,17]icosa-1,3,5(19),9(18),10,12,14,16-octaene
CID 123473331
4-[(3-butyl-11,11-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaen-10-yl)methyl]-N,N-dimethyl-3-(1-methylpyridin-1-ium-2-yl)aniline
CID 123806747
3-butyl-11,11-diethyl-15-fluoro-20,20-dimethyl-10-[5-(1-methylpyridin-1-ium-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),9,12(17),13,15-nonaene
CID 123737340
26-butyl-6,6-diethyl-2-fluoro-16-methoxy-32,32-dimethyl-8,21-diazoniaoctacyclo[26.3.1.05,31.07,20.08,13.014,19.021,30.024,29]dotriaconta-1,3,5(31),7(20),8,10,12,14(19),15,17,21(30),22,24,26,28-pentadecaene
CID 123446632

Frequently Asked Questions

What is the IUPAC name of 3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene?
The IUPAC name of 3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene (CID 123953483) is 3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene.
What is the SMILES notation for 3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene?
The canonical SMILES for 3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene is CCCCc1cc2c3c4[n+](ccc3c1)C(CC)(CC)C=Cc1cccc(c1-4)C2(C)C.
What is the InChIKey of 3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene?
The InChIKey is IAILNBDPAGAOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N/c1-6-9-11-20-18-22-15-17-30-27-25-21(14-16-29(30,7-2)8-3)12-10-13-23(25)28(4,5)24(19-20)26(22)27/h10,12-19H,6-9,11H2,1-5H3/q+1.
What are the key properties of 3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene?
3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene has a molecular weight of 396.60 g/mol, XLogP of 7.32, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene is sourced from PubChem (CID 123953483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).