hexasodium 4-hydroxy-5-(2-{8-[2-(8-hydroxy-1-oxo-3,6-disulfonato-1,2-dihydronaphthalen-2-ylidene)hydrazin-1-yl]-1-oxo-3,6-disulfonato-1,2-dihydronaphthalen-2-ylidene}hydrazin-1-yl)naphthalene-2,7-disulfonate

• ChemBase ID: 112442
• Molecular Formular: C30H14N4Na6O22S6
• Molecular Mass: 1112.77438
• Monoisotopic Mass: 1111.78100979
• SMILES: [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].Oc1cc(cc2cc(cc(N/N=C\3/C(=O)c4c(N/N=C\5/C(=O)c6c(O)cc(cc6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])cc(cc4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])c12)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: Oc1cc(cc2c1C(=O)/C(=N/Nc1cc(cc3c1C(=O)/C(=N/Nc1cc(cc4c1c(O)cc(c4)S(=O)(=O)[O-])S(=O)(=O)[O-])/C(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])/C(=C2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C30H20N4O22S6.6Na/c35-20-9-16(59(45,46)47)2-11-1-14(57(39,40)41)7-18(24(11)20)31-33-27-22(61(51,52)53)5-12-3-15(58(42,43)44)8-19(25(12)29(27)37)32-34-28-23(62(54,55)56)6-13-4-17(60(48,49)50)10-21(36)26(13)30(28)38;;;;;;/h1-10,31-32,35-36H,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;;;/q;6*+1/p-6
• InChIKey: RZTLWYLHENJEJY-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: hexasodium 4-hydroxy-5-(2-{8-[2-(8-hydroxy-1-oxo-3,6-disulfonato-1,2-dihydronaphthalen-2-ylidene)hydrazin-1-yl]-1-oxo-3,6-disulfonato-1,2-dihydronaphthalen-2-ylidene}hydrazin-1-yl)naphthalene-2,7-disulfonate
• IUPAC Traditional name: hexapotassium 4-hydroxy-5-(2-{8-[2-(8-hydroxy-1-oxo-3,6-disulfonatonaphthalen-2-ylidene)hydrazin-1-yl]-1-oxo-3,6-disulfonatonaphthalen-2-ylidene}hydrazin-1-yl)naphthalene-2,7-disulfonate
• Synonyms: CALCICHROME

Database IDs

• CAS Number: 3810-39-7
• EC Number: 223-283-4
• PubChem SID: 162098245
• PubChem CID: 9589349

CALCULATED PROPERTIES

• Acid pKa: -3.25929
• H Acceptors: 26
• H Donor: 4
• LogD (pH = 5.5): -11.2533455
• LogD (pH = 7.4): -11.370219
• Log P: -8.695112
• Molar Refractivity: 207.1372 cm^3
• Polarizability: 82.91008 Å^3
• Polar Surface Area: 466.58 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05223954

MP Biomedicals Rare Chemical collection