sodium;1-[2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl acetate;hydride

C35H37ClNNaO2S — CID 173145248

About sodium;1-[2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl acetate;hydride

sodium;1-[2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl acetate;hydride (PubChem CID 173145248) has the molecular formula C35H37ClNNaO2S and a molecular weight of 594.20 g/mol. Its IUPAC name is sodium;1-[2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl acetate;hydride.

Molecular Properties

• Compound Name: sodium;1-[2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl acetate;hydride
• PubChem CID: 173145248
• Molecular Formula: C35H37ClNNaO2S
• Molecular Weight: 594.20 g/mol
• Exact Mass: 593.21
• IUPAC Name: sodium;1-[2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl acetate;hydride
• SMILES: CC(=O)OC(C)Cc1ccccc1CCC(SCC1CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1.[H-].[Na+]
• InChI: InChI=1S/C35H36ClNO2S.Na.H/c1-24(39-25(2)38)20-30-8-4-3-7-28(30)15-19-35(40-23-27-10-11-27)31-9-5-6-26(21-31)12-17-33-18-14-29-13-16-32(36)22-34(29)37-33;;/h3-9,12-14,16-18,21-22,24,27,35H,10-11,15,19-20,23H2,1-2H3;;/q;+1;-1
• InChIKey: OIOLVMWSXRUSHQ-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 39.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.20
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of sodium;1-[2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl acetate;hydride?

The IUPAC name of sodium;1-[2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl acetate;hydride (CID 173145248) is sodium;1-[2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl acetate;hydride.

What is the SMILES notation for sodium;1-[2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl acetate;hydride?

The canonical SMILES for sodium;1-[2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl acetate;hydride is CC(=O)OC(C)Cc1ccccc1CCC(SCC1CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1.[H-].[Na+].

What is the InChIKey of sodium;1-[2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl acetate;hydride?

The InChIKey is OIOLVMWSXRUSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClNO2S.Na.H/c1-24(39-25(2)38)20-30-8-4-3-7-28(30)15-19-35(40-23-27-10-11-27)31-9-5-6-26(21-31)12-17-33-18-14-29-13-16-32(36)22-34(29)37-33;;/h3-9,12-14,16-18,21-22,24,27,35H,10-11,15,19-20,23H2,1-2H3;;/q;+1;-1.

What are the key properties of sodium;1-[2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl acetate;hydride?

sodium;1-[2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl acetate;hydride has a molecular weight of 594.20 g/mol, XLogP of 6.49, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;1-[2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-yl acetate;hydride is sourced from PubChem (CID 173145248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).