4-(7-butyl-6-ethyl-3-methyl-7-propyl-6H-benzo[a]quinolizin-5-ium-10-yl)benzonitrile

C30H35N2+ — CID 123191078

IUPAC4-(7-butyl-6-ethyl-3-methyl-7-propyl-6H-benzo[a]quinolizin-5-ium-10-yl)benzonitrile
SMILESCCCCC1(CCC)c2ccc(-c3ccc(C#N)cc3)cc2-c2ccc(C)c[n+]2C1CC
InChIInChI=1S/C30H35N2/c1-5-8-18-30(17-6-2)27-15-14-25(24-12-10-23(20-31)11-13-24)19-26(27)28-16-9-22(4)21-32(28)29(30)7-3/h9-16,19,21,29H,5-8,17-18H2,1-4H3/q+1
InChIKeyBGHNTQSLWJMIGM-UHFFFAOYSA-N
MW423.62 g/mol
LogP7.68
Rot. Bonds7

About 4-(7-butyl-6-ethyl-3-methyl-7-propyl-6H-benzo[a]quinolizin-5-ium-10-yl)benzonitrile

4-(7-butyl-6-ethyl-3-methyl-7-propyl-6H-benzo[a]quinolizin-5-ium-10-yl)benzonitrile (PubChem CID 123191078) has the molecular formula C30H35N2+ and a molecular weight of 423.62 g/mol. Its IUPAC name is 4-(7-butyl-6-ethyl-3-methyl-7-propyl-6H-benzo[a]quinolizin-5-ium-10-yl)benzonitrile.

Molecular Properties

Compound Name4-(7-butyl-6-ethyl-3-methyl-7-propyl-6H-benzo[a]quinolizin-5-ium-10-yl)benzonitrile
PubChem CID123191078
Molecular FormulaC30H35N2+
Molecular Weight423.62 g/mol
Exact Mass423.28
IUPAC Name4-(7-butyl-6-ethyl-3-methyl-7-propyl-6H-benzo[a]quinolizin-5-ium-10-yl)benzonitrile
SMILESCCCCC1(CCC)c2ccc(-c3ccc(C#N)cc3)cc2-c2ccc(C)c[n+]2C1CC
InChIInChI=1S/C30H35N2/c1-5-8-18-30(17-6-2)27-15-14-25(24-12-10-23(20-31)11-13-24)19-26(27)28-16-9-22(4)21-32(28)29(30)7-3/h9-16,19,21,29H,5-8,17-18H2,1-4H3/q+1
InChIKeyBGHNTQSLWJMIGM-UHFFFAOYSA-N
XLogP7.68
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.62
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[7-(4-cyanophenyl)-9,9-dioctylfluoren-2-yl]benzonitrile
CID 102272670
4-[3-(1,1-dideuteriopentyl)phenyl]benzonitrile
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6-methyl-9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium
CID 58435194
4-(6-butoxynaphthalen-2-yl)benzonitrile
CID 13450021
4-[2',7,7'-tris(4-cyanophenyl)-9,9'-spirobi[fluorene]-2-yl]benzonitrile
CID 59565907
4-methylbenzonitrile;N-methyl-N-propylpropan-1-amine
CID 142886824
4-[4-[(4-methylphenoxy)methoxy]phenyl]benzonitrile
CID 129203224
4-(6-nonylnaphthalen-2-yl)benzonitrile
CID 631985
4-(6-butylsulfanylnaphthalen-2-yl)benzonitrile
CID 15474608
7-[4-[7-(4-cyanophenyl)-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 170276569
4-[4-[8-(4-methylphenyl)naphthalen-1-yl]phenyl]benzonitrile
CID 155443203
ethane;4-methylbenzonitrile;4-methylideneoctane
CID 142349797

Frequently Asked Questions

What is the IUPAC name of 4-(7-butyl-6-ethyl-3-methyl-7-propyl-6H-benzo[a]quinolizin-5-ium-10-yl)benzonitrile?
The IUPAC name of 4-(7-butyl-6-ethyl-3-methyl-7-propyl-6H-benzo[a]quinolizin-5-ium-10-yl)benzonitrile (CID 123191078) is 4-(7-butyl-6-ethyl-3-methyl-7-propyl-6H-benzo[a]quinolizin-5-ium-10-yl)benzonitrile.
What is the SMILES notation for 4-(7-butyl-6-ethyl-3-methyl-7-propyl-6H-benzo[a]quinolizin-5-ium-10-yl)benzonitrile?
The canonical SMILES for 4-(7-butyl-6-ethyl-3-methyl-7-propyl-6H-benzo[a]quinolizin-5-ium-10-yl)benzonitrile is CCCCC1(CCC)c2ccc(-c3ccc(C#N)cc3)cc2-c2ccc(C)c[n+]2C1CC.
What is the InChIKey of 4-(7-butyl-6-ethyl-3-methyl-7-propyl-6H-benzo[a]quinolizin-5-ium-10-yl)benzonitrile?
The InChIKey is BGHNTQSLWJMIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N2/c1-5-8-18-30(17-6-2)27-15-14-25(24-12-10-23(20-31)11-13-24)19-26(27)28-16-9-22(4)21-32(28)29(30)7-3/h9-16,19,21,29H,5-8,17-18H2,1-4H3/q+1.
What are the key properties of 4-(7-butyl-6-ethyl-3-methyl-7-propyl-6H-benzo[a]quinolizin-5-ium-10-yl)benzonitrile?
4-(7-butyl-6-ethyl-3-methyl-7-propyl-6H-benzo[a]quinolizin-5-ium-10-yl)benzonitrile has a molecular weight of 423.62 g/mol, XLogP of 7.68, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-butyl-6-ethyl-3-methyl-7-propyl-6H-benzo[a]quinolizin-5-ium-10-yl)benzonitrile is sourced from PubChem (CID 123191078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).