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119630-01-2 | 3H-Indolium, 1-(3-hydroxypropyl)-2,3,3-trimethyl-, bromide (1:1)
CAS No: 119630-01-2 Catalog No: AG000PDH MDL No:
Product Description
Catalog Number:
AG000PDH
Chemical Name:
3H-Indolium, 1-(3-hydroxypropyl)-2,3,3-trimethyl-, bromide (1:1)
CAS Number:
119630-01-2
Molecular Formula:
C14H20BrNO
Molecular Weight:
298.2187
IUPAC Name:
3-(2,3,3-trimethylindol-1-ium-1-yl)propan-1-ol;bromide
InChI:
InChI=1S/C14H20NO.BrH/c1-11-14(2,3)12-7-4-5-8-13(12)15(11)9-6-10-16;/h4-5,7-8,16H,6,9-10H2,1-3H3;1H/q+1;/p-1
InChI Key:
KSYPISCNIPAQPA-UHFFFAOYSA-M
SMILES:
OCCC[N+]1=C(C)C(c2c1cccc2)(C)C.[Br-]
Properties
Complexity:
293
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
297.073g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
298.224g/mol
Monoisotopic Mass:
297.073g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
23.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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