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89374-17-4 | Pyrido[1,2-a][1,3]diazepinium, 5-benzoyl-1-methyl-2,4-diphenyl-, iodide
CAS No: 89374-17-4 Catalog No: AG003XAP MDL No:
Product Description
Catalog Number:
AG003XAP
Chemical Name:
Pyrido[1,2-a][1,3]diazepinium, 5-benzoyl-1-methyl-2,4-diphenyl-, iodide
CAS Number:
89374-17-4
Molecular Formula:
C29H23IN2O
Molecular Weight:
542.4102
IUPAC Name:
(1-methyl-2,4-diphenylpyrido[1,2-a][1,3]diazepin-6-ium-5-yl)-phenylmethanone;iodide
InChI:
InChI=1S/C29H23N2O.HI/c1-30-26(23-15-7-3-8-16-23)21-25(22-13-5-2-6-14-22)28(31-20-12-11-19-27(30)31)29(32)24-17-9-4-10-18-24;/h2-21H,1H3;1H/q+1;/p-1
InChI Key:
RTTMYPFDSLJSMU-UHFFFAOYSA-M
SMILES:
O=C(C1=C(C=C([N+](=c2n1cccc2)C)c1ccccc1)c1ccccc1)c1ccccc1.[I-]
Properties
Complexity:
719
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
542.086g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
542.42g/mol
Monoisotopic Mass:
542.086g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
24.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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