bis((E)-3-(1-methylquinolin-1-ium-6-yl)-1-phenylprop-2-en-1-one);sulfate

C38H32N2O6S — CID 175956605

IUPACbis((E)-3-(1-methylquinolin-1-ium-6-yl)-1-phenylprop-2-en-1-one);sulfate
SMILESC[n+]1cccc2cc(/C=C/C(=O)c3ccccc3)ccc21.C[n+]1cccc2cc(/C=C/C(=O)c3ccccc3)ccc21.O=S(=O)([O-])[O-]
InChIInChI=1S/2C19H16NO.H2O4S/c2*1-20-13-5-8-17-14-15(9-11-18(17)20)10-12-19(21)16-6-3-2-4-7-16;1-5(2,3)4/h2*2-14H,1H3;(H2,1,2,3,4)/q2*+1;/p-2/b2*12-10+;
InChIKeyTWXYZYCZNSTSSH-KRYVHOLJSA-L
MW644.75 g/mol
LogP5.78
Rot. Bonds6

About bis((E)-3-(1-methylquinolin-1-ium-6-yl)-1-phenylprop-2-en-1-one);sulfate

bis((E)-3-(1-methylquinolin-1-ium-6-yl)-1-phenylprop-2-en-1-one);sulfate (PubChem CID 175956605) has the molecular formula C38H32N2O6S and a molecular weight of 644.75 g/mol. Its IUPAC name is bis((E)-3-(1-methylquinolin-1-ium-6-yl)-1-phenylprop-2-en-1-one);sulfate.

Molecular Properties

Compound Namebis((E)-3-(1-methylquinolin-1-ium-6-yl)-1-phenylprop-2-en-1-one);sulfate
PubChem CID175956605
Molecular FormulaC38H32N2O6S
Molecular Weight644.75 g/mol
Exact Mass644.20
IUPAC Namebis((E)-3-(1-methylquinolin-1-ium-6-yl)-1-phenylprop-2-en-1-one);sulfate
SMILESC[n+]1cccc2cc(/C=C/C(=O)c3ccccc3)ccc21.C[n+]1cccc2cc(/C=C/C(=O)c3ccccc3)ccc21.O=S(=O)([O-])[O-]
InChIInChI=1S/2C19H16NO.H2O4S/c2*1-20-13-5-8-17-14-15(9-11-18(17)20)10-12-19(21)16-6-3-2-4-7-16;1-5(2,3)4/h2*2-14H,1H3;(H2,1,2,3,4)/q2*+1;/p-2/b2*12-10+;
InChIKeyTWXYZYCZNSTSSH-KRYVHOLJSA-L
XLogP5.78
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.75
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

(E)-1-phenyl-3-quinolin-6-ylprop-2-en-1-one
CID 13382828
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
1-methylquinolin-1-ium acetate
CID 22998708
3-(3,5-dimethoxyphenyl)-1-phenylprop-2-en-1-one
CID 54421018
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
3-(4-methoxyphenyl)-1-(1-methylpyridin-1-ium-3-yl)prop-2-en-1-one iodide
CID 45048309
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
3-(3-amino-4-methylphenyl)-1-phenylprop-2-en-1-one
CID 57146886
1,3-diphenylprop-2-en-1-one;1-phenylethanone
CID 174503115
4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride
CID 70593745
1,3-bis(4-hydroxyphenyl)prop-2-en-1-one;3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 67873183
3-(3,5-ditert-butylphenyl)-1-phenylprop-2-en-1-one
CID 5154900

Frequently Asked Questions

What is the IUPAC name of bis((E)-3-(1-methylquinolin-1-ium-6-yl)-1-phenylprop-2-en-1-one);sulfate?
The IUPAC name of bis((E)-3-(1-methylquinolin-1-ium-6-yl)-1-phenylprop-2-en-1-one);sulfate (CID 175956605) is bis((E)-3-(1-methylquinolin-1-ium-6-yl)-1-phenylprop-2-en-1-one);sulfate.
What is the SMILES notation for bis((E)-3-(1-methylquinolin-1-ium-6-yl)-1-phenylprop-2-en-1-one);sulfate?
The canonical SMILES for bis((E)-3-(1-methylquinolin-1-ium-6-yl)-1-phenylprop-2-en-1-one);sulfate is C[n+]1cccc2cc(/C=C/C(=O)c3ccccc3)ccc21.C[n+]1cccc2cc(/C=C/C(=O)c3ccccc3)ccc21.O=S(=O)([O-])[O-].
What is the InChIKey of bis((E)-3-(1-methylquinolin-1-ium-6-yl)-1-phenylprop-2-en-1-one);sulfate?
The InChIKey is TWXYZYCZNSTSSH-KRYVHOLJSA-L. The full InChI is InChI=1S/2C19H16NO.H2O4S/c2*1-20-13-5-8-17-14-15(9-11-18(17)20)10-12-19(21)16-6-3-2-4-7-16;1-5(2,3)4/h2*2-14H,1H3;(H2,1,2,3,4)/q2*+1;/p-2/b2*12-10+;.
What are the key properties of bis((E)-3-(1-methylquinolin-1-ium-6-yl)-1-phenylprop-2-en-1-one);sulfate?
bis((E)-3-(1-methylquinolin-1-ium-6-yl)-1-phenylprop-2-en-1-one);sulfate has a molecular weight of 644.75 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-3-(1-methylquinolin-1-ium-6-yl)-1-phenylprop-2-en-1-one);sulfate is sourced from PubChem (CID 175956605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).