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]

C42H46N2+2 — CID 123972823

IUPAC3'-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]
SMILESCCCCc1cc2c3c4[n+](ccc3c1)C(CC)(CC)CC1(Cc3ccc(C)cc3-c3cccc[n+]31)c1cccc(c1-4)C2(C)C
InChIInChI=1S/C42H46N2/c1-7-10-14-29-24-30-20-22-44-39-37(30)35(25-29)40(5,6)33-15-13-16-34(38(33)39)42(27-41(44,8-2)9-3)26-31-19-18-28(4)23-32(31)36-17-11-12-21-43(36)42/h11-13,15-25H,7-10,14,26-27H2,1-6H3/q+2
InChIKeyKWFJVZVTJWYMDO-UHFFFAOYSA-N
MW578.84 g/mol
LogP9.26
Rot. Bonds5

About 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]

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] (PubChem CID 123972823) has the molecular formula C42H46N2+2 and a molecular weight of 578.84 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name3'-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]
PubChem CID123972823
Molecular FormulaC42H46N2+2
Molecular Weight578.84 g/mol
Exact Mass578.37
IUPAC Name3'-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]
SMILESCCCCc1cc2c3c4[n+](ccc3c1)C(CC)(CC)CC1(Cc3ccc(C)cc3-c3cccc[n+]31)c1cccc(c1-4)C2(C)C
InChIInChI=1S/C42H46N2/c1-7-10-14-29-24-30-20-22-44-39-37(30)35(25-29)40(5,6)33-15-13-16-34(38(33)39)42(27-41(44,8-2)9-3)26-31-19-18-28(4)23-32(31)36-17-11-12-21-43(36)42/h11-13,15-25H,7-10,14,26-27H2,1-6H3/q+2
InChIKeyKWFJVZVTJWYMDO-UHFFFAOYSA-N
XLogP9.26
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.84
LogP ≤ 59.26
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-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] with MolForge

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Related Compounds

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-11,11-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
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-[[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
9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene
CID 91116565
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
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
15-[3-(6,6-diethyl-7H-benzo[a]quinolizin-5-ium-10-yl)phenyl]-33-methyl-19-azadecacyclo[24.9.2.18,12.01,9.02,7.011,19.013,18.020,25.029,36.030,35]octatriaconta-2,4,6,8,10,12(38),13(18),14,16,20,22,24,26(37),27,29(36),30(35),31,33-octadecaene
CID 123953065

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is CCCCc1cc2c3c4[n+](ccc3c1)C(CC)(CC)CC1(Cc3ccc(C)cc3-c3cccc[n+]31)c1cccc(c1-4)C2(C)C.
What is the InChIKey of 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]?
The InChIKey is KWFJVZVTJWYMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N2/c1-7-10-14-29-24-30-20-22-44-39-37(30)35(25-29)40(5,6)33-15-13-16-34(38(33)39)42(27-41(44,8-2)9-3)26-31-19-18-28(4)23-32(31)36-17-11-12-21-43(36)42/h11-13,15-25H,7-10,14,26-27H2,1-6H3/q+2.
What are the key properties of 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]?
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] has a molecular weight of 578.84 g/mol, XLogP of 9.26, 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-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] is sourced from PubChem (CID 123972823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).