sodium;acetonitrile;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;(2E,4E)-hexa-2,4-dienoic acid

C43H46ClN2NaO5S — CID 173096313

IUPACsodium;acetonitrile;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;(2E,4E)-hexa-2,4-dienoic acid
SMILESC/C=C/C=C/C(=O)O.CC#N.CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+]
InChIInChI=1S/C35H36ClNO3S.C6H8O2.C2H3N.Na/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29;1-2-3-4-5-6(7)8;1-2-3;/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);2-5H,1H3,(H,7,8);1H3;/q;;;+1/p-1/b15-10+;3-2+,5-4+;;/t32-;;;/m1.../s1
InChIKeyAABLHZLUGGZWKD-VNXBHNEMSA-M
MW761.36 g/mol
LogP6.35
Rot. Bonds14

About sodium;acetonitrile;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;(2E,4E)-hexa-2,4-dienoic acid

sodium;acetonitrile;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;(2E,4E)-hexa-2,4-dienoic acid (PubChem CID 173096313) has the molecular formula C43H46ClN2NaO5S and a molecular weight of 761.36 g/mol. Its IUPAC name is sodium;acetonitrile;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;(2E,4E)-hexa-2,4-dienoic acid.

Molecular Properties

Compound Namesodium;acetonitrile;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;(2E,4E)-hexa-2,4-dienoic acid
PubChem CID173096313
Molecular FormulaC43H46ClN2NaO5S
Molecular Weight761.36 g/mol
Exact Mass760.27
IUPAC Namesodium;acetonitrile;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;(2E,4E)-hexa-2,4-dienoic acid
SMILESC/C=C/C=C/C(=O)O.CC#N.CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+]
InChIInChI=1S/C35H36ClNO3S.C6H8O2.C2H3N.Na/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29;1-2-3-4-5-6(7)8;1-2-3;/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);2-5H,1H3,(H,7,8);1H3;/q;;;+1/p-1/b15-10+;3-2+,5-4+;;/t32-;;;/m1.../s1
InChIKeyAABLHZLUGGZWKD-VNXBHNEMSA-M
XLogP6.35
TPSA134.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.36
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze sodium;acetonitrile;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;(2E,4E)-hexa-2,4-dienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;acetonitrile;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;(2E,4E)-hexa-2,4-dienoic acid?
The IUPAC name of sodium;acetonitrile;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;(2E,4E)-hexa-2,4-dienoic acid (CID 173096313) is sodium;acetonitrile;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;(2E,4E)-hexa-2,4-dienoic acid.
What is the SMILES notation for sodium;acetonitrile;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;(2E,4E)-hexa-2,4-dienoic acid?
The canonical SMILES for sodium;acetonitrile;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;(2E,4E)-hexa-2,4-dienoic acid is C/C=C/C=C/C(=O)O.CC#N.CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+].
What is the InChIKey of sodium;acetonitrile;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;(2E,4E)-hexa-2,4-dienoic acid?
The InChIKey is AABLHZLUGGZWKD-VNXBHNEMSA-M. The full InChI is InChI=1S/C35H36ClNO3S.C6H8O2.C2H3N.Na/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29;1-2-3-4-5-6(7)8;1-2-3;/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);2-5H,1H3,(H,7,8);1H3;/q;;;+1/p-1/b15-10+;3-2+,5-4+;;/t32-;;;/m1.../s1.
What are the key properties of sodium;acetonitrile;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;(2E,4E)-hexa-2,4-dienoic acid?
sodium;acetonitrile;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;(2E,4E)-hexa-2,4-dienoic acid has a molecular weight of 761.36 g/mol, XLogP of 6.35, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;acetonitrile;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;(2E,4E)-hexa-2,4-dienoic acid is sourced from PubChem (CID 173096313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).