11-butyl-7-ethenyl-7,8-diethyl-8-methyl-5-phosphoroso-2H-azepino[2,1-a]isoquinolin-6-ium

C25H33NOP+ — CID 123753332

IUPAC11-butyl-7-ethenyl-7,8-diethyl-8-methyl-5-phosphoroso-2H-azepino[2,1-a]isoquinolin-6-ium
SMILESC=CC1(CC)[N+]2=C(P=O)C=CCC=C2c2cc(CCCC)ccc2C1(C)CC
InChIInChI=1S/C25H33NOP/c1-6-10-13-19-16-17-21-20(18-19)22-14-11-12-15-23(28-27)26(22)25(8-3,9-4)24(21,5)7-2/h8,12,14-18H,3,6-7,9-11,13H2,1-2,4-5H3/q+1
InChIKeyOCKGFKVNESCDOW-UHFFFAOYSA-N
MW394.52 g/mol
LogP7.05
Rot. Bonds7

About 11-butyl-7-ethenyl-7,8-diethyl-8-methyl-5-phosphoroso-2H-azepino[2,1-a]isoquinolin-6-ium

11-butyl-7-ethenyl-7,8-diethyl-8-methyl-5-phosphoroso-2H-azepino[2,1-a]isoquinolin-6-ium (PubChem CID 123753332) has the molecular formula C25H33NOP+ and a molecular weight of 394.52 g/mol. Its IUPAC name is 11-butyl-7-ethenyl-7,8-diethyl-8-methyl-5-phosphoroso-2H-azepino[2,1-a]isoquinolin-6-ium.

Molecular Properties

Compound Name11-butyl-7-ethenyl-7,8-diethyl-8-methyl-5-phosphoroso-2H-azepino[2,1-a]isoquinolin-6-ium
PubChem CID123753332
Molecular FormulaC25H33NOP+
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name11-butyl-7-ethenyl-7,8-diethyl-8-methyl-5-phosphoroso-2H-azepino[2,1-a]isoquinolin-6-ium
SMILESC=CC1(CC)[N+]2=C(P=O)C=CCC=C2c2cc(CCCC)ccc2C1(C)CC
InChIInChI=1S/C25H33NOP/c1-6-10-13-19-16-17-21-20(18-19)22-14-11-12-15-23(28-27)26(22)25(8-3,9-4)24(21,5)7-2/h8,12,14-18H,3,6-7,9-11,13H2,1-2,4-5H3/q+1
InChIKeyOCKGFKVNESCDOW-UHFFFAOYSA-N
XLogP7.05
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 11-butyl-7-ethenyl-7,8-diethyl-8-methyl-5-phosphoroso-2H-azepino[2,1-a]isoquinolin-6-ium with MolForge

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Launch Full Analysis

Related Compounds

10-butyl-6-ethenyl-6,7-diethyl-4,7-dimethylbenzo[a]quinolizin-5-ium
CID 123733438
6-butyl-9,10-diethyl-1,9,10-trimethylphenanthrene
CID 91539590
10-butyl-6,6,7-triethyl-3-fluoro-7-methylbenzo[a]quinolizin-5-ium
CID 123226875
11-butyl-6-ethenyl-6,7-diethyl-7-methylanthra[1,2-a]quinolizin-5-ium
CID 91327153
6,6,7-triethyl-7-methyl-10-(2-methyl-5-pentylphenyl)benzo[a]quinolizin-5-ium
CID 123365931
4-butyl-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzaldehyde
CID 175377299
1-butyl-4-phosphorosooxybenzene
CID 66862853
4-butyl-2-(5-butyl-2-hydroxyphenyl)phenol;2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol
CID 69470587
10-butyl-6,7,7-triethyl-4-methyl-6H-benzo[a]quinolizin-5-ium
CID 91804385
6,7-diethyl-7-methyl-10-(2-methyl-5-pentylphenyl)-6-propylbenzo[a]quinolizin-5-ium
CID 123682053
4-butyl-2-(5-butyl-2-nitrosophenyl)-1-nitrosobenzene
CID 121286154
6-hexyl-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 23002530

Frequently Asked Questions

What is the IUPAC name of 11-butyl-7-ethenyl-7,8-diethyl-8-methyl-5-phosphoroso-2H-azepino[2,1-a]isoquinolin-6-ium?
The IUPAC name of 11-butyl-7-ethenyl-7,8-diethyl-8-methyl-5-phosphoroso-2H-azepino[2,1-a]isoquinolin-6-ium (CID 123753332) is 11-butyl-7-ethenyl-7,8-diethyl-8-methyl-5-phosphoroso-2H-azepino[2,1-a]isoquinolin-6-ium.
What is the SMILES notation for 11-butyl-7-ethenyl-7,8-diethyl-8-methyl-5-phosphoroso-2H-azepino[2,1-a]isoquinolin-6-ium?
The canonical SMILES for 11-butyl-7-ethenyl-7,8-diethyl-8-methyl-5-phosphoroso-2H-azepino[2,1-a]isoquinolin-6-ium is C=CC1(CC)[N+]2=C(P=O)C=CCC=C2c2cc(CCCC)ccc2C1(C)CC.
What is the InChIKey of 11-butyl-7-ethenyl-7,8-diethyl-8-methyl-5-phosphoroso-2H-azepino[2,1-a]isoquinolin-6-ium?
The InChIKey is OCKGFKVNESCDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NOP/c1-6-10-13-19-16-17-21-20(18-19)22-14-11-12-15-23(28-27)26(22)25(8-3,9-4)24(21,5)7-2/h8,12,14-18H,3,6-7,9-11,13H2,1-2,4-5H3/q+1.
What are the key properties of 11-butyl-7-ethenyl-7,8-diethyl-8-methyl-5-phosphoroso-2H-azepino[2,1-a]isoquinolin-6-ium?
11-butyl-7-ethenyl-7,8-diethyl-8-methyl-5-phosphoroso-2H-azepino[2,1-a]isoquinolin-6-ium has a molecular weight of 394.52 g/mol, XLogP of 7.05, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-butyl-7-ethenyl-7,8-diethyl-8-methyl-5-phosphoroso-2H-azepino[2,1-a]isoquinolin-6-ium is sourced from PubChem (CID 123753332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).