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119936-20-8 | 6H,10H-Pyrido[3,2-a:5,6,1-d'e']diphenazine-11,17-dicarboxylic acid, 4-(1-hydroxyethyl)-6-methyl- (9CI)
CAS No: 119936-20-8 Catalog No: AG000PV7 MDL No:
Product Description
Catalog Number:
AG000PV7
Chemical Name:
6H,10H-Pyrido[3,2-a:5,6,1-d'e']diphenazine-11,17-dicarboxylic acid, 4-(1-hydroxyethyl)-6-methyl- (9CI)
CAS Number:
119936-20-8
Molecular Formula:
C30H22N4O5
Molecular Weight:
518.5195
IUPAC Name:
11-(1-hydroxyethyl)-16-methyl-1,6,13,22-tetrazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5,7,9,11,13,17(29),18,20,23,25,27-tridecaene-4,24-dicarboxylic acid
InChI:
InChI=1S/C30H22N4O5/c1-13-15-6-3-10-20-28(15)34(21-11-5-8-17(29(36)37)25(21)32-20)22-12-18(30(38)39)26-27(23(13)22)33-24-16(14(2)35)7-4-9-19(24)31-26/h3-14,32,35H,1-2H3,(H,36,37)(H,38,39)
InChI Key:
WTSDJSFJEHPIOD-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc2c(c3c1nc1cccc(c1n3)C(O)C)C(C)c1c3n2c2cccc(c2[nH]c3ccc1)C(=O)O
Properties
Complexity:
981
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
518.159g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
518.529g/mol
Monoisotopic Mass:
518.159g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
136A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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