2-butyl-6,7-diethyl-1,7-dimethyl-6-[3-[5-(2-methyl-4-phenylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]propyl]benzo[a]quinolizin-5-ium

C49H58N2+2 — CID 123354635

IUPAC2-butyl-6,7-diethyl-1,7-dimethyl-6-[3-[5-(2-methyl-4-phenylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]propyl]benzo[a]quinolizin-5-ium
SMILESCCCCc1cc[n+]2c(c1C)-c1ccccc1C(C)(CC)C2(CC)CCC[n+]1cc2c(cc1-c1ccc(-c3ccccc3)cc1C)C1CCC2C1
InChIInChI=1S/C49H58N2/c1-7-10-17-36-26-29-51-47(35(36)5)42-20-14-15-21-45(42)48(6,8-2)49(51,9-3)27-16-28-50-33-44-40-23-22-39(31-40)43(44)32-46(50)41-25-24-38(30-34(41)4)37-18-12-11-13-19-37/h11-15,18-21,24-26,29-30,32-33,39-40H,7-10,16-17,22-23,27-28,31H2,1-6H3/q+2
InChIKeyPOVXONICQDCSES-UHFFFAOYSA-N
MW675.02 g/mol
LogP11.85
Rot. Bonds11

About 2-butyl-6,7-diethyl-1,7-dimethyl-6-[3-[5-(2-methyl-4-phenylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]propyl]benzo[a]quinolizin-5-ium

2-butyl-6,7-diethyl-1,7-dimethyl-6-[3-[5-(2-methyl-4-phenylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]propyl]benzo[a]quinolizin-5-ium (PubChem CID 123354635) has the molecular formula C49H58N2+2 and a molecular weight of 675.02 g/mol. Its IUPAC name is 2-butyl-6,7-diethyl-1,7-dimethyl-6-[3-[5-(2-methyl-4-phenylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]propyl]benzo[a]quinolizin-5-ium.

Molecular Properties

Compound Name2-butyl-6,7-diethyl-1,7-dimethyl-6-[3-[5-(2-methyl-4-phenylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]propyl]benzo[a]quinolizin-5-ium
PubChem CID123354635
Molecular FormulaC49H58N2+2
Molecular Weight675.02 g/mol
Exact Mass674.46
IUPAC Name2-butyl-6,7-diethyl-1,7-dimethyl-6-[3-[5-(2-methyl-4-phenylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]propyl]benzo[a]quinolizin-5-ium
SMILESCCCCc1cc[n+]2c(c1C)-c1ccccc1C(C)(CC)C2(CC)CCC[n+]1cc2c(cc1-c1ccc(-c3ccccc3)cc1C)C1CCC2C1
InChIInChI=1S/C49H58N2/c1-7-10-17-36-26-29-51-47(35(36)5)42-20-14-15-21-45(42)48(6,8-2)49(51,9-3)27-16-28-50-33-44-40-23-22-39(31-40)43(44)32-46(50)41-25-24-38(30-34(41)4)37-18-12-11-13-19-37/h11-15,18-21,24-26,29-30,32-33,39-40H,7-10,16-17,22-23,27-28,31H2,1-6H3/q+2
InChIKeyPOVXONICQDCSES-UHFFFAOYSA-N
XLogP11.85
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.02
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-butyl-6,7-diethyl-1,7-dimethyl-6-[3-[5-(2-methyl-4-phenylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]propyl]benzo[a]quinolizin-5-ium with MolForge

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Related Compounds

11,12-diethyl-11,12-dimethyl-7-phenyl-13-azoniapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,14-hexaene
CID 123357911
5,6-diethyl-5-methyl-9-phenyl-6-[2-[5,5,8,8-tetramethyl-3-(2-methyl-4-phenylphenyl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]-7-azoniahexacyclo[16.3.1.02,15.04,13.07,12.016,20]docosa-2(15),3,7(12),8,10,13-hexaene
CID 123513247
2-butyl-6,7-diethyl-7-[3-[2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-4-phenylpyridin-1-ium-1-yl]propyl]-6-methylbenzo[a]quinolizin-5-ium
CID 123757910
7-bromo-11,12-diethyl-11,12-dimethyl-8-phenyl-13-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2,4(13),5(10),6,8,14-hexaene
CID 123745859
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
2-butyl-6,6-diethyl-3'-phenylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]
CID 156646962
4-butyl-9-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium
CID 123914454
12,13-diethyl-12,13-dimethyl-14-azoniaheptacyclo[20.3.1.120,24.02,19.04,17.05,14.06,11]heptacosa-2(19),3,5(14),6,8,10,15,17-octaene
CID 123908540
16-butyl-2-[[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]methyl]-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene
CID 123258645
21-butyl-13,14-diethyl-14-methyl-13-[1-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium-1-yl]ethenyl]-15-azoniahexacyclo[18.2.2.02,19.04,17.06,15.07,12]tetracosa-2(19),3,5,7,9,11,15,17-octaene
CID 123499866
6,7-diethyl-7-methyl-10-(2-methyl-5-pentylphenyl)-6-propylbenzo[a]quinolizin-5-ium
CID 123682053
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 2-butyl-6,7-diethyl-1,7-dimethyl-6-[3-[5-(2-methyl-4-phenylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]propyl]benzo[a]quinolizin-5-ium?
The IUPAC name of 2-butyl-6,7-diethyl-1,7-dimethyl-6-[3-[5-(2-methyl-4-phenylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]propyl]benzo[a]quinolizin-5-ium (CID 123354635) is 2-butyl-6,7-diethyl-1,7-dimethyl-6-[3-[5-(2-methyl-4-phenylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]propyl]benzo[a]quinolizin-5-ium.
What is the SMILES notation for 2-butyl-6,7-diethyl-1,7-dimethyl-6-[3-[5-(2-methyl-4-phenylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]propyl]benzo[a]quinolizin-5-ium?
The canonical SMILES for 2-butyl-6,7-diethyl-1,7-dimethyl-6-[3-[5-(2-methyl-4-phenylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]propyl]benzo[a]quinolizin-5-ium is CCCCc1cc[n+]2c(c1C)-c1ccccc1C(C)(CC)C2(CC)CCC[n+]1cc2c(cc1-c1ccc(-c3ccccc3)cc1C)C1CCC2C1.
What is the InChIKey of 2-butyl-6,7-diethyl-1,7-dimethyl-6-[3-[5-(2-methyl-4-phenylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]propyl]benzo[a]quinolizin-5-ium?
The InChIKey is POVXONICQDCSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58N2/c1-7-10-17-36-26-29-51-47(35(36)5)42-20-14-15-21-45(42)48(6,8-2)49(51,9-3)27-16-28-50-33-44-40-23-22-39(31-40)43(44)32-46(50)41-25-24-38(30-34(41)4)37-18-12-11-13-19-37/h11-15,18-21,24-26,29-30,32-33,39-40H,7-10,16-17,22-23,27-28,31H2,1-6H3/q+2.
What are the key properties of 2-butyl-6,7-diethyl-1,7-dimethyl-6-[3-[5-(2-methyl-4-phenylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]propyl]benzo[a]quinolizin-5-ium?
2-butyl-6,7-diethyl-1,7-dimethyl-6-[3-[5-(2-methyl-4-phenylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]propyl]benzo[a]quinolizin-5-ium has a molecular weight of 675.02 g/mol, XLogP of 11.85, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6,7-diethyl-1,7-dimethyl-6-[3-[5-(2-methyl-4-phenylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]propyl]benzo[a]quinolizin-5-ium is sourced from PubChem (CID 123354635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).