XANTHYLIUM, 9-[2-(ETHOXYCARBONYL)PHENYL]-3,6-BIS(ETHYLAMINO)-2,7-DIMETHYL-,BIS[2-HYDROXY-5-NITRO-3-[[2-OXO-1-[(PHENYLAMINO) CARBONYL]PROPYL]AZO]BENZENESULFONATO(3-)]CHROMATE(3-) (3:1)

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Keyword(s): Food Contact Chemicals
Molecule Category Free-form

Structure

InChI Key XMWTXZQKWOFTMV-CQABMRTNSA-K
Smiles CCNC1=CC2=C(C(=C3C(=CC(=[NH+]CC)C(=C3)C)O2)C4=CC=CC=C4C(=O)OCC)C=C1C.CCNC1=CC2=C(C(=C3C(=CC(=[NH+]CC)C(=C3)C)O2)C4=CC=CC=C4C(=O)OCC)C=C1C.CCNC1=CC2=C(C(=C3C(=CC(=[NH+]CC)C(=C3)C)O2)C4=CC=CC=C4C(=O)OCC)C=C1C.C/C(=C(/N=NC1=C(C(=CC(=C1)[N+](=O)[O-])S(=O)(=O)[O-])[O-])C(=O)NC2=CC=CC=C2)/[O-].C/C(=C(/N=NC1=C(C(=CC(=C1)[N+](=O)[O-])S(=O)(=O)[O-])[O-])C(=O)NC2=CC=CC=C2)/[O-].[Cr+3]
InChI
InChI=1S/3C28H30N2O3.2C16H14N4O8S.Cr/c3*1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;2*1-9(21)14(16(23)17-10-5-3-2-4-6-10)19-18-12-7-11(20(24)25)8-13(15(12)22)29(26,27)28;/h3*9-16,29H,6-8H2,1-5H3;2*2-8,21-22H,1H3,(H,17,23)(H,26,27,28);/q;;;;;+3/p-3/b;;;2*14-9-,19-18?;

Physicochemical Descriptors

Property Name Value
Molecular Formula C116H115CrN14O25S2
Molecular Weight 2219.7
AlogP 23.44
Hydrogen Bond Acceptor 34.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 30.0
Polar Surface Area 590.54
Heavy Atoms 158.0

Cross References

Resources Reference
CAS NUMBER 72986-48-2
NORMAN SUSDAT
PubChem 135850891
CONTENTS