2-[8-[3-[(Z)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;sulfuric acid

C31H33N3O6S2 — CID 10189059

IUPAC2-[8-[3-[(Z)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;sulfuric acid
SMILESCN(C)C/C(=C\c1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1.O=S(=O)(O)O
InChIInChI=1S/C31H31N3O2S.H2O4S/c1-31(2,21-32)27-18-25-10-7-15-33-30(25)29(19-27)24-9-6-8-22(16-24)17-26(20-34(3)4)23-11-13-28(14-12-23)37(5,35)36;1-5(2,3)4/h6-19H,20H2,1-5H3;(H2,1,2,3,4)/b26-17+;
InChIKeyKJONJZYMQGUQQG-VOGLITBBSA-N
MW607.75 g/mol
LogP5.56
Rot. Bonds7

About 2-[8-[3-[(Z)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;sulfuric acid

2-[8-[3-[(Z)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;sulfuric acid (PubChem CID 10189059) has the molecular formula C31H33N3O6S2 and a molecular weight of 607.75 g/mol. Its IUPAC name is 2-[8-[3-[(Z)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;sulfuric acid.

Molecular Properties

Compound Name2-[8-[3-[(Z)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;sulfuric acid
PubChem CID10189059
Molecular FormulaC31H33N3O6S2
Molecular Weight607.75 g/mol
Exact Mass607.18
IUPAC Name2-[8-[3-[(Z)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;sulfuric acid
SMILESCN(C)C/C(=C\c1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1.O=S(=O)(O)O
InChIInChI=1S/C31H31N3O2S.H2O4S/c1-31(2,21-32)27-18-25-10-7-15-33-30(25)29(19-27)24-9-6-8-22(16-24)17-26(20-34(3)4)23-11-13-28(14-12-23)37(5,35)36;1-5(2,3)4/h6-19H,20H2,1-5H3;(H2,1,2,3,4)/b26-17+;
InChIKeyKJONJZYMQGUQQG-VOGLITBBSA-N
XLogP5.56
TPSA148.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.75
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[3-[(Z)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;sulfuric acid?
The IUPAC name of 2-[8-[3-[(Z)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;sulfuric acid (CID 10189059) is 2-[8-[3-[(Z)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;sulfuric acid.
What is the SMILES notation for 2-[8-[3-[(Z)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;sulfuric acid?
The canonical SMILES for 2-[8-[3-[(Z)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;sulfuric acid is CN(C)C/C(=C\c1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1.O=S(=O)(O)O.
What is the InChIKey of 2-[8-[3-[(Z)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;sulfuric acid?
The InChIKey is KJONJZYMQGUQQG-VOGLITBBSA-N. The full InChI is InChI=1S/C31H31N3O2S.H2O4S/c1-31(2,21-32)27-18-25-10-7-15-33-30(25)29(19-27)24-9-6-8-22(16-24)17-26(20-34(3)4)23-11-13-28(14-12-23)37(5,35)36;1-5(2,3)4/h6-19H,20H2,1-5H3;(H2,1,2,3,4)/b26-17+;.
What are the key properties of 2-[8-[3-[(Z)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;sulfuric acid?
2-[8-[3-[(Z)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;sulfuric acid has a molecular weight of 607.75 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[3-[(Z)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;sulfuric acid is sourced from PubChem (CID 10189059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).