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113411-75-9 | 3H-Indolium, 5-chloro-1-(2-hydroxyethyl)-2,3,3-trimethyl-, bromide (1:1)
CAS No: 113411-75-9 Catalog No: AG0008I2 MDL No:
Product Description
Catalog Number:
AG0008I2
Chemical Name:
3H-Indolium, 5-chloro-1-(2-hydroxyethyl)-2,3,3-trimethyl-, bromide (1:1)
CAS Number:
113411-75-9
Molecular Formula:
C13H17BrClNO
Molecular Weight:
318.6372
IUPAC Name:
2-(5-chloro-2,3,3-trimethylindol-1-ium-1-yl)ethanol;bromide
InChI:
InChI=1S/C13H17ClNO.BrH/c1-9-13(2,3)11-8-10(14)4-5-12(11)15(9)6-7-16;/h4-5,8,16H,6-7H2,1-3H3;1H/q+1;/p-1
InChI Key:
PNNVSQUMJPOZPN-UHFFFAOYSA-M
SMILES:
OCC[N+]1=C(C)C(c2c1ccc(c2)Cl)(C)C.[Br-]
Properties
Complexity:
311
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
317.018g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
318.639g/mol
Monoisotopic Mass:
317.018g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
23.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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