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]

C43H48N2+2 — CID 123822316

IUPAC3'-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]
SMILESCCCCc1cc2c3c4[n+](ccc3c1)CC1(Cc3ccc(CC)cc3-c3cccc[n+]31)C(CC)(CC)c1cccc(c1-4)C2(C)C
InChIInChI=1S/C43H48N2/c1-7-11-15-30-24-31-21-23-44-28-43(27-32-20-19-29(8-2)25-33(32)37-18-12-13-22-45(37)43)42(9-3,10-4)35-17-14-16-34-39(35)40(44)38(31)36(26-30)41(34,5)6/h12-14,16-26H,7-11,15,27-28H2,1-6H3/q+2
InChIKeyLUMPDEDCYWCDLW-UHFFFAOYSA-N
MW592.87 g/mol
LogP9.32
Rot. Bonds6

About 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]

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] (PubChem CID 123822316) has the molecular formula C43H48N2+2 and a molecular weight of 592.87 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name3'-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]
PubChem CID123822316
Molecular FormulaC43H48N2+2
Molecular Weight592.87 g/mol
Exact Mass592.38
IUPAC Name3'-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]
SMILESCCCCc1cc2c3c4[n+](ccc3c1)CC1(Cc3ccc(CC)cc3-c3cccc[n+]31)C(CC)(CC)c1cccc(c1-4)C2(C)C
InChIInChI=1S/C43H48N2/c1-7-11-15-30-24-31-21-23-44-28-43(27-32-20-19-29(8-2)25-33(32)37-18-12-13-22-45(37)43)42(9-3,10-4)35-17-14-16-34-39(35)40(44)38(31)36(26-30)41(34,5)6/h12-14,16-26H,7-11,15,27-28H2,1-6H3/q+2
InChIKeyLUMPDEDCYWCDLW-UHFFFAOYSA-N
XLogP9.32
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.87
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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] 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
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-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
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-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
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-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
10-[3-[3-(4-butylphenyl)-5-phenylphenyl]phenyl]-7,7-diethyl-6H-benzo[a]quinolizin-5-ium
CID 123975519
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
11-octyl-8H-isoindolo[1,2-a]isoquinolin-7-ium
CID 58761341
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

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is CCCCc1cc2c3c4[n+](ccc3c1)CC1(Cc3ccc(CC)cc3-c3cccc[n+]31)C(CC)(CC)c1cccc(c1-4)C2(C)C.
What is the InChIKey of 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]?
The InChIKey is LUMPDEDCYWCDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N2/c1-7-11-15-30-24-31-21-23-44-28-43(27-32-20-19-29(8-2)25-33(32)37-18-12-13-22-45(37)43)42(9-3,10-4)35-17-14-16-34-39(35)40(44)38(31)36(26-30)41(34,5)6/h12-14,16-26H,7-11,15,27-28H2,1-6H3/q+2.
What are the key properties of 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]?
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] has a molecular weight of 592.87 g/mol, XLogP of 9.32, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 123822316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).