3,10-Diamino-6,13-dichloro-4,11-triphenodioxazinedisulfonic acid

HCID 2802004

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Basic information

CAS: 98210-99-2
Standard SMILES: N=c1ccc2nc3c(Cl)c4c(c(Cl)c3oc-2c1S(=O)(=O)O)Nc1ccc(N)c(S(=O)(=O)O)c1O4
InChIKey: OLODZPFTKWKQOX-UHFFFAOYSA-N
Molecular formula: C18H10Cl2N4O8S2
Average molar mass: 545.3 g/mol
Monoisotopic mass: 543.931711

Overview

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Names & identifiers

Preferred name: 3,10-Diamino-6,13-dichloro-4,11-triphenodioxazinedisulfonic acid
IUPAC: 10-amino-6,13-dichloro-3-imino-7H-[1,4]benzoxazino[2,3-b]phenoxazine-4,11-disulfonic acid

Names & synonyms

DTXSID5011726093,10-Diamino-6,13-dichloro-4,11-triphenodioxazinedisulfonic acidRefChem:484806DTXCID501604008Bio1B11SCHEMBL764681198210-99-2NS000079123,10-Diamino-6,13-dichloro[1,4]benzoxazino[2,3-b]phenoxazine-4,11-disulfonic acid

Database identifiers

CAS: 98210-99-2
PubChem CID: 2802004
DTXSID: DTXSID501172609
Nikkaji: J3.672.767E

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 218 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 12
Rotatable bonds: 2
Heavy atoms: 34
Formal charge: 0
Complexity: 1,230

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