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80162-59-0 | 4-[2-(1-ETHYL-1,2,3,4-TETRAHYDRO-2,2,4-TRIMETHYL-6-QUINOLYL)VINYL]-1-(2-HYDROXYETHYL)PYRIDINIUM CHLORIDE
CAS No: 80162-59-0 Catalog No: AG005CK6 MDL No:
Product Description
Catalog Number:
AG005CK6
Chemical Name:
4-[2-(1-ETHYL-1,2,3,4-TETRAHYDRO-2,2,4-TRIMETHYL-6-QUINOLYL)VINYL]-1-(2-HYDROXYETHYL)PYRIDINIUM CHLORIDE
CAS Number:
80162-59-0
Molecular Formula:
C23H31ClN2O
Molecular Weight:
386.9580
IUPAC Name:
2-[4-[(E)-2-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)ethenyl]pyridin-1-ium-1-yl]ethanol;chloride
InChI:
InChI=1S/C23H31N2O.ClH/c1-5-25-22-9-8-20(16-21(22)18(2)17-23(25,3)4)7-6-19-10-12-24(13-11-19)14-15-26;/h6-13,16,18,26H,5,14-15,17H2,1-4H3;1H/q+1;/p-1
InChI Key:
DIHBTRBIHQLYGP-UHFFFAOYSA-M
SMILES:
OCC[n+]1ccc(cc1)C=Cc1ccc2c(c1)C(C)CC(N2CC)(C)C.[Cl-]
EC Number:
279-409-3
Properties
Complexity:
467
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
386.212g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
386.964g/mol
Monoisotopic Mass:
386.212g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
27.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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