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

C33H35ClNNaOS — CID 173169745

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

sodium;2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;hydride (PubChem CID 173169745) has the molecular formula C33H35ClNNaOS and a molecular weight of 552.16 g/mol. Its IUPAC name is sodium;2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;hydride.

Molecular Properties

• Compound Name: sodium;2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;hydride
• PubChem CID: 173169745
• Molecular Formula: C33H35ClNNaOS
• Molecular Weight: 552.16 g/mol
• Exact Mass: 551.20
• IUPAC Name: sodium;2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;hydride
• SMILES: CC(C)(O)c1ccccc1CCC(SCC1CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[H-].[Na+]
• InChI: InChI=1S/C33H34ClNOS.Na.H/c1-33(2,36)30-9-4-3-7-25(30)15-19-32(37-22-24-10-11-24)27-8-5-6-23(20-27)12-17-29-18-14-26-13-16-28(34)21-31(26)35-29;;/h3-9,12-14,16-18,20-21,24,32,36H,10-11,15,19,22H2,1-2H3;;/q;+1;-1/b17-12+
• InChIKey: FNBVCLYRCLUCGE-CWQUOYFRSA-N
• XLogP: 6.22
• TPSA: 33.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.16
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of sodium;2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;hydride (CID 173169745) is sodium;2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;hydride.

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

The canonical SMILES for sodium;2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;hydride is CC(C)(O)c1ccccc1CCC(SCC1CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[H-].[Na+].

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

The InChIKey is FNBVCLYRCLUCGE-CWQUOYFRSA-N. The full InChI is InChI=1S/C33H34ClNOS.Na.H/c1-33(2,36)30-9-4-3-7-25(30)15-19-32(37-22-24-10-11-24)27-8-5-6-23(20-27)12-17-29-18-14-26-13-16-28(34)21-31(26)35-29;;/h3-9,12-14,16-18,20-21,24,32,36H,10-11,15,19,22H2,1-2H3;;/q;+1;-1/b17-12+;;.

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

sodium;2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;hydride has a molecular weight of 552.16 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;hydride is sourced from PubChem (CID 173169745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).