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

C43H50N2+2 — CID 123915715

IUPAC3-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
SMILESCCCCc1cc2c3c4[n+](ccc3c1)CC(Cc1ccc(C)cc1-c1cccc[n+]1C)C(CC)(CC)c1cccc(c1-4)C2(C)C
InChIInChI=1S/C43H50N2/c1-8-11-15-30-25-32-21-23-45-28-33(27-31-20-19-29(4)24-34(31)38-18-12-13-22-44(38)7)43(9-2,10-3)36-17-14-16-35-40(36)41(45)39(32)37(26-30)42(35,5)6/h12-14,16-26,33H,8-11,15,27-28H2,1-7H3/q+2
InChIKeyZUBXIKKEWJHRPD-UHFFFAOYSA-N
MW594.89 g/mol
LogP9.51
Rot. Bonds8

About 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

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 (PubChem CID 123915715) has the molecular formula C43H50N2+2 and a molecular weight of 594.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID123915715
Molecular FormulaC43H50N2+2
Molecular Weight594.89 g/mol
Exact Mass594.40
IUPAC Name3-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
SMILESCCCCc1cc2c3c4[n+](ccc3c1)CC(Cc1ccc(C)cc1-c1cccc[n+]1C)C(CC)(CC)c1cccc(c1-4)C2(C)C
InChIInChI=1S/C43H50N2/c1-8-11-15-30-25-32-21-23-45-28-33(27-31-20-19-29(4)24-34(31)38-18-12-13-22-44(38)7)43(9-2,10-3)36-17-14-16-35-40(36)41(45)39(32)37(26-30)42(35,5)6/h12-14,16-26,33H,8-11,15,27-28H2,1-7H3/q+2
InChIKeyZUBXIKKEWJHRPD-UHFFFAOYSA-N
XLogP9.51
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.89
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-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
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-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
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
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
3-butyl-10-[[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]methyl]-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),9,12(17),13,15-nonaene
CID 123896077
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
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
4'-butyl-10',10'-diethyl-14'-fluoro-2,19',19'-trimethylspiro[6H-isoquinolino[1,2-a]isoquinolin-7-ium-5,9'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene]
CID 176956273
2-(5-butyl-2-methylphenyl)-1-methylpyridin-1-ium
CID 167365680
1-methyl-2-(2,5,9,9-tetramethylfluoren-1-yl)pyridin-1-ium
CID 159863789

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1cc2c3c4[n+](ccc3c1)CC(Cc1ccc(C)cc1-c1cccc[n+]1C)C(CC)(CC)c1cccc(c1-4)C2(C)C.
What is the InChIKey of 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?
The InChIKey is ZUBXIKKEWJHRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N2/c1-8-11-15-30-25-32-21-23-45-28-33(27-31-20-19-29(4)24-34(31)38-18-12-13-22-44(38)7)43(9-2,10-3)36-17-14-16-35-40(36)41(45)39(32)37(26-30)42(35,5)6/h12-14,16-26,33H,8-11,15,27-28H2,1-7H3/q+2.
What are the key properties of 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?
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 has a molecular weight of 594.89 g/mol, XLogP of 9.51, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123915715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).