1-OCTADECANAMINIUM, N,N-DIMETHYL-N-OCTADECYL-, SALT WITH 4-[[2-[[3,3'-DICHLORO-4'-[[2-OXO-1-[(PHENYLAMINO)CARBONYL]PROPYL]AZO][1,1'-BIPHENYL]-4-YL]AZO]-1,3-DIOXOBUTYL]AMINO]BENZENESULFONIC ACID (1:1)

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

Structure

InChI Key QRLKBJUKQYIVCS-UHFFFAOYSA-M
Smiles CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.CC(=O)C(C(=O)NC1=CC=CC=C1)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=C(C=C4)S(=O)(=O)[O-])Cl)Cl
InChI
InChI=1S/C38H80N.C32H26Cl2N6O7S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-18(41)29(31(43)35-22-6-4-3-5-7-22)39-37-27-14-8-20(16-25(27)33)21-9-15-28(26(34)17-21)38-40-30(19(2)42)32(44)36-23-10-12-24(13-11-23)48(45,46)47/h5-38H2,1-4H3;3-17,29-30H,1-2H3,(H,35,43)(H,36,44)(H,45,46,47)/q+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C70H105Cl2N7O7S
Molecular Weight 1257.72
AlogP 20.3
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 46.0
Polar Surface Area 202.47
Heavy Atoms 87.0

Cross References

Resources Reference
CAS NUMBER 87553-57-9
NORMAN SUSDAT
PubChem 56842593
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