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

C35H37ClNNaO3S — CID 161064500

IUPACsodium;2-[2-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;acetate
SMILESCC(=O)[O-].CC(C)(O)c1ccccc1C(CCSCC1CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+]
InChIInChI=1S/C33H34ClNOS.C2H4O2.Na/c1-33(2,36)31-9-4-3-8-30(31)29(18-19-37-22-24-10-11-24)26-7-5-6-23(20-26)12-16-28-17-14-25-13-15-27(34)21-32(25)35-28;1-2(3)4;/h3-9,12-17,20-21,24,29,36H,10-11,18-19,22H2,1-2H3;1H3,(H,3,4);/q;;+1/p-1/b16-12+;;
InChIKeyHPIVKASAXGZJIQ-LPMXOWGUSA-M
MW610.20 g/mol
LogP4.71
Rot. Bonds10

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

sodium;2-[2-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;acetate (PubChem CID 161064500) has the molecular formula C35H37ClNNaO3S and a molecular weight of 610.20 g/mol. Its IUPAC name is sodium;2-[2-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;acetate.

Molecular Properties

Compound Namesodium;2-[2-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;acetate
PubChem CID161064500
Molecular FormulaC35H37ClNNaO3S
Molecular Weight610.20 g/mol
Exact Mass609.21
IUPAC Namesodium;2-[2-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;acetate
SMILESCC(=O)[O-].CC(C)(O)c1ccccc1C(CCSCC1CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+]
InChIInChI=1S/C33H34ClNOS.C2H4O2.Na/c1-33(2,36)31-9-4-3-8-30(31)29(18-19-37-22-24-10-11-24)26-7-5-6-23(20-26)12-16-28-17-14-25-13-15-27(34)21-32(25)35-28;1-2(3)4;/h3-9,12-17,20-21,24,29,36H,10-11,18-19,22H2,1-2H3;1H3,(H,3,4);/q;;+1/p-1/b16-12+;;
InChIKeyHPIVKASAXGZJIQ-LPMXOWGUSA-M
XLogP4.71
TPSA73.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.20
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;2-[2-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;acetate?
The IUPAC name of sodium;2-[2-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;acetate (CID 161064500) is sodium;2-[2-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;acetate.
What is the SMILES notation for sodium;2-[2-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;acetate?
The canonical SMILES for sodium;2-[2-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;acetate is CC(=O)[O-].CC(C)(O)c1ccccc1C(CCSCC1CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+].
What is the InChIKey of sodium;2-[2-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;acetate?
The InChIKey is HPIVKASAXGZJIQ-LPMXOWGUSA-M. The full InChI is InChI=1S/C33H34ClNOS.C2H4O2.Na/c1-33(2,36)31-9-4-3-8-30(31)29(18-19-37-22-24-10-11-24)26-7-5-6-23(20-26)12-16-28-17-14-25-13-15-27(34)21-32(25)35-28;1-2(3)4;/h3-9,12-17,20-21,24,29,36H,10-11,18-19,22H2,1-2H3;1H3,(H,3,4);/q;;+1/p-1/b16-12+;;.
What are the key properties of sodium;2-[2-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;acetate?
sodium;2-[2-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;acetate has a molecular weight of 610.20 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[2-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;acetate is sourced from PubChem (CID 161064500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).