2-butyl-6,6-diethyl-3'-phenylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]

C38H38N2+2 — CID 156646962

IUPAC2-butyl-6,6-diethyl-3'-phenylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]
SMILESCCCCc1cc[n+]2c(c1)-c1ccccc1C1(c3ccccc3-c3ccc(-c4ccccc4)c[n+]31)C2(CC)CC
InChIInChI=1S/C38H38N2/c1-4-7-15-28-24-25-39-36(26-28)32-19-12-14-21-34(32)38(37(39,5-2)6-3)33-20-13-11-18-31(33)35-23-22-30(27-40(35)38)29-16-9-8-10-17-29/h8-14,16-27H,4-7,15H2,1-3H3/q+2
InChIKeyWDNMOUAOFMBPAQ-UHFFFAOYSA-N
MW522.74 g/mol
LogP8.24
Rot. Bonds6

About 2-butyl-6,6-diethyl-3'-phenylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]

2-butyl-6,6-diethyl-3'-phenylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium] (PubChem CID 156646962) has the molecular formula C38H38N2+2 and a molecular weight of 522.74 g/mol. Its IUPAC name is 2-butyl-6,6-diethyl-3'-phenylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium].

Molecular Properties

Compound Name2-butyl-6,6-diethyl-3'-phenylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]
PubChem CID156646962
Molecular FormulaC38H38N2+2
Molecular Weight522.74 g/mol
Exact Mass522.30
IUPAC Name2-butyl-6,6-diethyl-3'-phenylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]
SMILESCCCCc1cc[n+]2c(c1)-c1ccccc1C1(c3ccccc3-c3ccc(-c4ccccc4)c[n+]31)C2(CC)CC
InChIInChI=1S/C38H38N2/c1-4-7-15-28-24-25-39-36(26-28)32-19-12-14-21-34(32)38(37(39,5-2)6-3)33-20-13-11-18-31(33)35-23-22-30(27-40(35)38)29-16-9-8-10-17-29/h8-14,16-27H,4-7,15H2,1-3H3/q+2
InChIKeyWDNMOUAOFMBPAQ-UHFFFAOYSA-N
XLogP8.24
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.74
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-butyl-6,6-diethyl-3'-phenylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium] with MolForge

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Related Compounds

2-butyl-6,6,7-triethyl-7,12,12-trimethylindeno[2,1-a]quinolizin-5-ium
CID 123514326
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
2-butyl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium
CID 123556563
4-butyl-1-(1,2-diethyl-2-methylcyclobutyl)-2-phenylpyridin-1-ium
CID 123759283
6,6,7-triethyl-7-methyl-10-(2-methyl-5-pentylphenyl)benzo[a]quinolizin-5-ium
CID 123365931
10-butyl-6,6,7-triethyl-3-fluoro-7-methylbenzo[a]quinolizin-5-ium
CID 123226875
1-(4-butylphenyl)-3-(3,5-diphenylphenyl)-5-phenylbenzene
CID 142551744
6,6-diethyl-10'-methoxy-9'-methylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]
CID 175628539
1-butyl-4-phenylbenzene;ethane
CID 143743409
10-butyl-3,6,7-triethyl-6-methyl-7-[(3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]benzo[a]quinolizin-5-ium
CID 123820149
10-(2-butylcarbazol-9-yl)-6,6,7-triethyl-7-methylbenzo[a]quinolizin-5-ium
CID 123842391
6,7-diethyl-7-methyl-10-(2-methyl-5-pentylphenyl)-6-propylbenzo[a]quinolizin-5-ium
CID 123682053

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6,6-diethyl-3'-phenylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]?
The IUPAC name of 2-butyl-6,6-diethyl-3'-phenylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium] (CID 156646962) is 2-butyl-6,6-diethyl-3'-phenylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium].
What is the SMILES notation for 2-butyl-6,6-diethyl-3'-phenylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]?
The canonical SMILES for 2-butyl-6,6-diethyl-3'-phenylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium] is CCCCc1cc[n+]2c(c1)-c1ccccc1C1(c3ccccc3-c3ccc(-c4ccccc4)c[n+]31)C2(CC)CC.
What is the InChIKey of 2-butyl-6,6-diethyl-3'-phenylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]?
The InChIKey is WDNMOUAOFMBPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N2/c1-4-7-15-28-24-25-39-36(26-28)32-19-12-14-21-34(32)38(37(39,5-2)6-3)33-20-13-11-18-31(33)35-23-22-30(27-40(35)38)29-16-9-8-10-17-29/h8-14,16-27H,4-7,15H2,1-3H3/q+2.
What are the key properties of 2-butyl-6,6-diethyl-3'-phenylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]?
2-butyl-6,6-diethyl-3'-phenylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium] has a molecular weight of 522.74 g/mol, XLogP of 8.24, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6,6-diethyl-3'-phenylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium] is sourced from PubChem (CID 156646962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).