10-butyl-3,6,7-triethyl-6-methyl-7-[(3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]benzo[a]quinolizin-5-ium

C44H48N2+2 — CID 123820149

IUPAC10-butyl-3,6,7-triethyl-6-methyl-7-[(3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]benzo[a]quinolizin-5-ium
SMILESCCCCc1ccc2c(c1)-c1ccc(CC)c[n+]1C(C)(CC)C2(CC)Cc1c[n+]2cc(-c3ccccc3)ccc2c2ccccc12
InChIInChI=1S/C44H48N2/c1-6-10-16-33-21-24-40-39(27-33)42-25-22-32(7-2)29-46(42)43(5,8-3)44(40,9-4)28-36-31-45-30-35(34-17-12-11-13-18-34)23-26-41(45)38-20-15-14-19-37(36)38/h11-15,17-27,29-31H,6-10,16,28H2,1-5H3/q+2
InChIKeyTUCWYLCHQZYIDG-UHFFFAOYSA-N
MW604.88 g/mol
LogP10.13
Rot. Bonds9

About 10-butyl-3,6,7-triethyl-6-methyl-7-[(3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]benzo[a]quinolizin-5-ium

10-butyl-3,6,7-triethyl-6-methyl-7-[(3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]benzo[a]quinolizin-5-ium (PubChem CID 123820149) has the molecular formula C44H48N2+2 and a molecular weight of 604.88 g/mol. Its IUPAC name is 10-butyl-3,6,7-triethyl-6-methyl-7-[(3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]benzo[a]quinolizin-5-ium.

Molecular Properties

Compound Name10-butyl-3,6,7-triethyl-6-methyl-7-[(3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]benzo[a]quinolizin-5-ium
PubChem CID123820149
Molecular FormulaC44H48N2+2
Molecular Weight604.88 g/mol
Exact Mass604.38
IUPAC Name10-butyl-3,6,7-triethyl-6-methyl-7-[(3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]benzo[a]quinolizin-5-ium
SMILESCCCCc1ccc2c(c1)-c1ccc(CC)c[n+]1C(C)(CC)C2(CC)Cc1c[n+]2cc(-c3ccccc3)ccc2c2ccccc12
InChIInChI=1S/C44H48N2/c1-6-10-16-33-21-24-40-39(27-33)42-25-22-32(7-2)29-46(42)43(5,8-3)44(40,9-4)28-36-31-45-30-35(34-17-12-11-13-18-34)23-26-41(45)38-20-15-14-19-37(36)38/h11-15,17-27,29-31H,6-10,16,28H2,1-5H3/q+2
InChIKeyTUCWYLCHQZYIDG-UHFFFAOYSA-N
XLogP10.13
TPSA7.98 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.88
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,4-didecyl-2-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 141240736
10-butyl-6,6,7-triethyl-3-fluoro-7-methylbenzo[a]quinolizin-5-ium
CID 123226875
2-butyl-6,6-diethyl-3'-phenylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]
CID 156646962
6,7-diethyl-7-methyl-10-(2-methyl-5-pentylphenyl)-6-propylbenzo[a]quinolizin-5-ium
CID 123682053
6,6,7-triethyl-7-methyl-10-(2-methyl-5-pentylphenyl)benzo[a]quinolizin-5-ium
CID 123365931
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
1-(4-butylphenyl)-3-(3,5-diphenylphenyl)-5-phenylbenzene
CID 142551744
1-butyl-4-phenylbenzene;ethane
CID 143743409
9-butyl-7-[1-[2-(2,5-dimethyl-4-phenylphenyl)pyridin-1-ium-1-yl]propan-2-yl]-6,7-diethyl-6-methylbenzo[a]quinolizin-5-ium
CID 123649214
3-(2-butylphenyl)-7-[2-[2-(1,5-dimethylpyridin-1-ium-2-yl)phenyl]ethyl]-6,7-diethyl-2,6-dimethylbenzo[a]quinolizin-5-ium
CID 91322756
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-chloro-4-pentyl-1-phenylbenzene
CID 139836929

Frequently Asked Questions

What is the IUPAC name of 10-butyl-3,6,7-triethyl-6-methyl-7-[(3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]benzo[a]quinolizin-5-ium?
The IUPAC name of 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) is 10-butyl-3,6,7-triethyl-6-methyl-7-[(3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]benzo[a]quinolizin-5-ium.
What is the SMILES notation for 10-butyl-3,6,7-triethyl-6-methyl-7-[(3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]benzo[a]quinolizin-5-ium?
The canonical SMILES for 10-butyl-3,6,7-triethyl-6-methyl-7-[(3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]benzo[a]quinolizin-5-ium is CCCCc1ccc2c(c1)-c1ccc(CC)c[n+]1C(C)(CC)C2(CC)Cc1c[n+]2cc(-c3ccccc3)ccc2c2ccccc12.
What is the InChIKey of 10-butyl-3,6,7-triethyl-6-methyl-7-[(3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]benzo[a]quinolizin-5-ium?
The InChIKey is TUCWYLCHQZYIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N2/c1-6-10-16-33-21-24-40-39(27-33)42-25-22-32(7-2)29-46(42)43(5,8-3)44(40,9-4)28-36-31-45-30-35(34-17-12-11-13-18-34)23-26-41(45)38-20-15-14-19-37(36)38/h11-15,17-27,29-31H,6-10,16,28H2,1-5H3/q+2.
What are the key properties of 10-butyl-3,6,7-triethyl-6-methyl-7-[(3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]benzo[a]quinolizin-5-ium?
10-butyl-3,6,7-triethyl-6-methyl-7-[(3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]benzo[a]quinolizin-5-ium has a molecular weight of 604.88 g/mol, XLogP of 10.13, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10-butyl-3,6,7-triethyl-6-methyl-7-[(3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]benzo[a]quinolizin-5-ium is sourced from PubChem (CID 123820149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).