azanium;sodium;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-oxidopropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;ethylbenzene

C43H48ClN2NaO3S — CID 24750747

About azanium;sodium;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-oxidopropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;ethylbenzene

azanium;sodium;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-oxidopropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;ethylbenzene (PubChem CID 24750747) has the molecular formula C43H48ClN2NaO3S and a molecular weight of 731.38 g/mol. Its IUPAC name is azanium;sodium;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-oxidopropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;ethylbenzene.

Molecular Properties

• Compound Name: azanium;sodium;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-oxidopropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;ethylbenzene
• PubChem CID: 24750747
• Molecular Formula: C43H48ClN2NaO3S
• Molecular Weight: 731.38 g/mol
• Exact Mass: 730.30
• IUPAC Name: azanium;sodium;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-oxidopropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;ethylbenzene
• SMILES: CC(C)([O-])c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.CCc1ccccc1.[NH4+].[Na+]
• InChI: InChI=1S/C35H35ClNO3S.C8H10.H3N.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;1-2-8-6-4-3-5-7-8;;/h3-12,14-16,20-21,32H,13,17-19,22-23H2,1-2H3,(H,38,39);3-7H,2H2,1H3;1H3;/q-1;;;+1/b15-10+;;;/t32-;;;/m1.../s1
• InChIKey: ZTYXHRGDWNDJPM-ABCAQOCFSA-N
• XLogP: 6.61
• TPSA: 112.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.38
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of azanium;sodium;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-oxidopropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;ethylbenzene?

The IUPAC name of azanium;sodium;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-oxidopropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;ethylbenzene (CID 24750747) is azanium;sodium;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-oxidopropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;ethylbenzene.

What is the SMILES notation for azanium;sodium;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-oxidopropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;ethylbenzene?

The canonical SMILES for azanium;sodium;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-oxidopropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;ethylbenzene is CC(C)([O-])c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.CCc1ccccc1.[NH4+].[Na+].

What is the InChIKey of azanium;sodium;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-oxidopropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;ethylbenzene?

The InChIKey is ZTYXHRGDWNDJPM-ABCAQOCFSA-N. The full InChI is InChI=1S/C35H35ClNO3S.C8H10.H3N.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;1-2-8-6-4-3-5-7-8;;/h3-12,14-16,20-21,32H,13,17-19,22-23H2,1-2H3,(H,38,39);3-7H,2H2,1H3;1H3;/q-1;;;+1/b15-10+;;;/t32-;;;/m1.../s1.

What are the key properties of azanium;sodium;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-oxidopropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;ethylbenzene?

azanium;sodium;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-oxidopropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;ethylbenzene has a molecular weight of 731.38 g/mol, XLogP of 6.61, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for azanium;sodium;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-oxidopropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;ethylbenzene is sourced from PubChem (CID 24750747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).