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

C41H39N3O5S2 — CID 10169124

IUPAC2-[8-[3-[(Z)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;naphthalene-2-sulfonic 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)c1ccc2ccccc2c1
InChIInChI=1S/C31H31N3O2S.C10H8O3S/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;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h6-19H,20H2,1-5H3;1-7H,(H,11,12,13)/b26-17+;
InChIKeyRRRFNXUVBMNAJJ-VOGLITBBSA-N
MW717.91 g/mol
LogP8.30
Rot. Bonds8

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

2-[8-[3-[(Z)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;naphthalene-2-sulfonic acid (PubChem CID 10169124) has the molecular formula C41H39N3O5S2 and a molecular weight of 717.91 g/mol. Its IUPAC name is 2-[8-[3-[(Z)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name2-[8-[3-[(Z)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;naphthalene-2-sulfonic acid
PubChem CID10169124
Molecular FormulaC41H39N3O5S2
Molecular Weight717.91 g/mol
Exact Mass717.23
IUPAC Name2-[8-[3-[(Z)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;naphthalene-2-sulfonic 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)c1ccc2ccccc2c1
InChIInChI=1S/C31H31N3O2S.C10H8O3S/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;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h6-19H,20H2,1-5H3;1-7H,(H,11,12,13)/b26-17+;
InChIKeyRRRFNXUVBMNAJJ-VOGLITBBSA-N
XLogP8.30
TPSA128.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.91
LogP ≤ 58.30
H-Bond Donors ≤ 51
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;naphthalene-2-sulfonic acid?
The IUPAC name of 2-[8-[3-[(Z)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;naphthalene-2-sulfonic acid (CID 10169124) is 2-[8-[3-[(Z)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;naphthalene-2-sulfonic 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;naphthalene-2-sulfonic acid?
The canonical SMILES for 2-[8-[3-[(Z)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;naphthalene-2-sulfonic 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)c1ccc2ccccc2c1.
What is the InChIKey of 2-[8-[3-[(Z)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;naphthalene-2-sulfonic acid?
The InChIKey is RRRFNXUVBMNAJJ-VOGLITBBSA-N. The full InChI is InChI=1S/C31H31N3O2S.C10H8O3S/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;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h6-19H,20H2,1-5H3;1-7H,(H,11,12,13)/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;naphthalene-2-sulfonic acid?
2-[8-[3-[(Z)-3-(dimethylamino)-2-(4-methylsulfonylphenyl)prop-1-enyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile;naphthalene-2-sulfonic acid has a molecular weight of 717.91 g/mol, XLogP of 8.30, 8 rotatable bonds, 1 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;naphthalene-2-sulfonic acid is sourced from PubChem (CID 10169124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).