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23491-45-4 | 4-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,3-dihydrobenzimidazol-2-ylidene]cyclohexa-2,5-dien-1-one;trihydrochloride
CAS No: 23491-45-4 Catalog No: AG00I4K8 MDL No:MFCD00012679
Product Description
Catalog Number:
AG00I4K8
Chemical Name:
4-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,3-dihydrobenzimidazol-2-ylidene]cyclohexa-2,5-dien-1-one;trihydrochloride
CAS Number:
23491-45-4
Molecular Formula:
C25H27Cl3N6O
Molecular Weight:
533.8805
MDL Number:
MFCD00012679
IUPAC Name:
4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;trihydrochloride
InChI:
InChI=1S/C25H24N6O.3ClH/c1-30-10-12-31(13-11-30)18-5-9-21-23(15-18)29-25(27-21)17-4-8-20-22(14-17)28-24(26-20)16-2-6-19(32)7-3-16;;;/h2-9,14-15,32H,10-13H2,1H3,(H,26,28)(H,27,29);3*1H
InChI Key:
SMNPLAKEGAEPJD-UHFFFAOYSA-N
SMILES:
CN1CCN(CC1)c1ccc2c(c1)[nH]c(n2)c1ccc2c(c1)[nH]c(n2)c1ccc(cc1)O.Cl.Cl.Cl
EC Number:
245-690-6
UNII:
MHT095273M
Properties
Complexity:
634
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
532.131g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
533.882g/mol
Monoisotopic Mass:
532.131g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
84.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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