1-methyl-2-oxido-4-phenyl-3-prop-1-en-2-yl-6-(trifluoromethyl)isoquinolin-2-ium

C20H16F3NO — CID 169224955

IUPAC1-methyl-2-oxido-4-phenyl-3-prop-1-en-2-yl-6-(trifluoromethyl)isoquinolin-2-ium
SMILESC=C(C)c1c(-c2ccccc2)c2cc(C(F)(F)F)ccc2c(C)[n+]1[O-]
InChIInChI=1S/C20H16F3NO/c1-12(2)19-18(14-7-5-4-6-8-14)17-11-15(20(21,22)23)9-10-16(17)13(3)24(19)25/h4-11H,1H2,2-3H3
InChIKeyBYINMEBKVJCMRP-UHFFFAOYSA-N
MW343.35 g/mol
LogP5.50
Rot. Bonds2

About 1-methyl-2-oxido-4-phenyl-3-prop-1-en-2-yl-6-(trifluoromethyl)isoquinolin-2-ium

1-methyl-2-oxido-4-phenyl-3-prop-1-en-2-yl-6-(trifluoromethyl)isoquinolin-2-ium (PubChem CID 169224955) has the molecular formula C20H16F3NO and a molecular weight of 343.35 g/mol. Its IUPAC name is 1-methyl-2-oxido-4-phenyl-3-prop-1-en-2-yl-6-(trifluoromethyl)isoquinolin-2-ium.

Molecular Properties

Compound Name1-methyl-2-oxido-4-phenyl-3-prop-1-en-2-yl-6-(trifluoromethyl)isoquinolin-2-ium
PubChem CID169224955
Molecular FormulaC20H16F3NO
Molecular Weight343.35 g/mol
Exact Mass343.12
IUPAC Name1-methyl-2-oxido-4-phenyl-3-prop-1-en-2-yl-6-(trifluoromethyl)isoquinolin-2-ium
SMILESC=C(C)c1c(-c2ccccc2)c2cc(C(F)(F)F)ccc2c(C)[n+]1[O-]
InChIInChI=1S/C20H16F3NO/c1-12(2)19-18(14-7-5-4-6-8-14)17-11-15(20(21,22)23)9-10-16(17)13(3)24(19)25/h4-11H,1H2,2-3H3
InChIKeyBYINMEBKVJCMRP-UHFFFAOYSA-N
XLogP5.50
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.35
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4-diphenyl-6-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]isoquinoline
CID 138974613
2,9-diphenyl-10-[4-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]phenyl]anthracene
CID 89025408
2,8-diphenyl-5,11-bis(4-phenylphenyl)-6,12-bis[4-(trifluoromethyl)phenyl]tetracene;2,8-diphenyl-5,6,11,12-tetrakis(4-phenylphenyl)tetracene
CID 161431983
2,8-diphenyl-5,11-bis(4-phenylphenyl)-6,12-bis[4-(trifluoromethyl)phenyl]tetracene
CID 23542883
2-methylsulfanyl-3-phenyl-5-(trifluoromethyl)-1H-indole
CID 177386186
2-methyl-1-phenyl-4-(trifluoromethyl)benzene;sulfanol
CID 174961722
6,12-diphenyl-2,8-bis[3-(trifluoromethyl)phenyl]-5,11-bis[4-[3-(trifluoromethyl)phenyl]phenyl]tetracene;fluoromethane;molecular fluorine;2,6,8,12-tetraphenyl-5,11-bis(4-phenylphenyl)tetracene
CID 160705810
2-methyl-9,10-dinaphthalen-2-yl-6-(trifluoromethyl)anthracene
CID 89225792
9,10-bis(3,5-difluorophenyl)anthracene;9-[3,5-bis(trifluoromethyl)phenyl]-10-(3,5-dimethylphenyl)anthracene;2-tert-butyl-9,10-bis(4-phenylphenyl)anthracene;2,6-ditert-butyl-9,10-bis(4-phenylphenyl)anthracene
CID 158406576
2,8-ditert-butyl-6,12-bis(4-methylphenyl)-5,11-diphenyltetracene
CID 162426507
1-methyl-3-phenyl-5-(trifluoromethyl)indole-2-carbonyl chloride chloride
CID 157145690
6-tert-butyl-3,4-diphenylnaphthalen-1-ol
CID 138969967

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-oxido-4-phenyl-3-prop-1-en-2-yl-6-(trifluoromethyl)isoquinolin-2-ium?
The IUPAC name of 1-methyl-2-oxido-4-phenyl-3-prop-1-en-2-yl-6-(trifluoromethyl)isoquinolin-2-ium (CID 169224955) is 1-methyl-2-oxido-4-phenyl-3-prop-1-en-2-yl-6-(trifluoromethyl)isoquinolin-2-ium.
What is the SMILES notation for 1-methyl-2-oxido-4-phenyl-3-prop-1-en-2-yl-6-(trifluoromethyl)isoquinolin-2-ium?
The canonical SMILES for 1-methyl-2-oxido-4-phenyl-3-prop-1-en-2-yl-6-(trifluoromethyl)isoquinolin-2-ium is C=C(C)c1c(-c2ccccc2)c2cc(C(F)(F)F)ccc2c(C)[n+]1[O-].
What is the InChIKey of 1-methyl-2-oxido-4-phenyl-3-prop-1-en-2-yl-6-(trifluoromethyl)isoquinolin-2-ium?
The InChIKey is BYINMEBKVJCMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO/c1-12(2)19-18(14-7-5-4-6-8-14)17-11-15(20(21,22)23)9-10-16(17)13(3)24(19)25/h4-11H,1H2,2-3H3.
What are the key properties of 1-methyl-2-oxido-4-phenyl-3-prop-1-en-2-yl-6-(trifluoromethyl)isoquinolin-2-ium?
1-methyl-2-oxido-4-phenyl-3-prop-1-en-2-yl-6-(trifluoromethyl)isoquinolin-2-ium has a molecular weight of 343.35 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-oxido-4-phenyl-3-prop-1-en-2-yl-6-(trifluoromethyl)isoquinolin-2-ium is sourced from PubChem (CID 169224955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).