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122956-67-6 | 2-Naphthalenecarboxylic acid, 5,6,7,8-tetrahydro-6-(1H-imidazol-1-ylmethyl)-, hydrochloride, hydrate (2:2:1)
CAS No: 122956-67-6 Catalog No: AG000JTS MDL No:
Product Description
Catalog Number:
AG000JTS
Chemical Name:
2-Naphthalenecarboxylic acid, 5,6,7,8-tetrahydro-6-(1H-imidazol-1-ylmethyl)-, hydrochloride, hydrate (2:2:1)
CAS Number:
122956-67-6
Molecular Formula:
C30H36Cl2N4O5
Molecular Weight:
603.5366
IUPAC Name:
6-(imidazol-1-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid;hydrate;dihydrochloride
InChI:
InChI=1S/2C15H16N2O2.2ClH.H2O/c2*18-15(19)14-4-3-12-7-11(1-2-13(12)8-14)9-17-6-5-16-10-17;;;/h2*3-6,8,10-11H,1-2,7,9H2,(H,18,19);2*1H;1H2
InChI Key:
HPUSTZZITOBRFQ-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc2c(c1)CCC(C2)Cn1cncc1.OC(=O)c1ccc2c(c1)CCC(C2)Cn1cncc1.O.Cl.Cl
UNII:
7CH5E50P0D
Properties
Complexity:
334
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
5
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
602.206g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
603.541g/mol
Monoisotopic Mass:
602.206g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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