chromium;hydron;bis(3-[(2-hydroxy-3-nitro-5-sulfophenyl)hydrazinylidene]-6-[(2E)-2-(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-4-oxonaphthalene-2-sulfonic acid)

C46H39CrN10O22S4+5 — CID 122361958

IUPACchromium;hydron;bis(3-[(2-hydroxy-3-nitro-5-sulfophenyl)hydrazinylidene]-6-[(2E)-2-(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-4-oxonaphthalene-2-sulfonic acid)
SMILESCC1=C/C(=N\Nc2ccc3c(c2)C(=O)C(=NNc2cc(S(=O)(=O)O)cc([N+](=O)[O-])c2O)C(S(=O)(=O)O)=C3)C(=O)C=C1.CC1=C/C(=N\Nc2ccc3c(c2)C(=O)C(=NNc2cc(S(=O)(=O)O)cc([N+](=O)[O-])c2O)C(S(=O)(=O)O)=C3)C(=O)C=C1.[Cr].[H+].[H+].[H+].[H+].[H+]
InChIInChI=1S/2C23H17N5O11S2.Cr/c2*1-11-2-5-19(29)16(6-11)25-24-13-4-3-12-7-20(41(37,38)39)21(22(30)15(12)8-13)27-26-17-9-14(40(34,35)36)10-18(23(17)31)28(32)33;/h2*2-10,24,26,31H,1H3,(H,34,35,36)(H,37,38,39);/p+5/b2*25-16+,27-21?;
InChIKeyWARDOYULUJNGER-QQRXZPDMSA-S
MW1264.13 g/mol
LogP5.15
Rot. Bonds14

About chromium;hydron;bis(3-[(2-hydroxy-3-nitro-5-sulfophenyl)hydrazinylidene]-6-[(2E)-2-(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-4-oxonaphthalene-2-sulfonic acid)

chromium;hydron;bis(3-[(2-hydroxy-3-nitro-5-sulfophenyl)hydrazinylidene]-6-[(2E)-2-(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-4-oxonaphthalene-2-sulfonic acid) (PubChem CID 122361958) has the molecular formula C46H39CrN10O22S4+5 and a molecular weight of 1264.13 g/mol. Its IUPAC name is chromium;hydron;bis(3-[(2-hydroxy-3-nitro-5-sulfophenyl)hydrazinylidene]-6-[(2E)-2-(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-4-oxonaphthalene-2-sulfonic acid).

Molecular Properties

Compound Namechromium;hydron;bis(3-[(2-hydroxy-3-nitro-5-sulfophenyl)hydrazinylidene]-6-[(2E)-2-(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-4-oxonaphthalene-2-sulfonic acid)
PubChem CID122361958
Molecular FormulaC46H39CrN10O22S4+5
Molecular Weight1264.13 g/mol
Exact Mass1263.05
IUPAC Namechromium;hydron;bis(3-[(2-hydroxy-3-nitro-5-sulfophenyl)hydrazinylidene]-6-[(2E)-2-(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-4-oxonaphthalene-2-sulfonic acid)
SMILESCC1=C/C(=N\Nc2ccc3c(c2)C(=O)C(=NNc2cc(S(=O)(=O)O)cc([N+](=O)[O-])c2O)C(S(=O)(=O)O)=C3)C(=O)C=C1.CC1=C/C(=N\Nc2ccc3c(c2)C(=O)C(=NNc2cc(S(=O)(=O)O)cc([N+](=O)[O-])c2O)C(S(=O)(=O)O)=C3)C(=O)C=C1.[Cr].[H+].[H+].[H+].[H+].[H+]
InChIInChI=1S/2C23H17N5O11S2.Cr/c2*1-11-2-5-19(29)16(6-11)25-24-13-4-3-12-7-20(41(37,38)39)21(22(30)15(12)8-13)27-26-17-9-14(40(34,35)36)10-18(23(17)31)28(32)33;/h2*2-10,24,26,31H,1H3,(H,34,35,36)(H,37,38,39);/p+5/b2*25-16+,27-21?;
InChIKeyWARDOYULUJNGER-QQRXZPDMSA-S
XLogP5.15
TPSA510.06 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001264.13
LogP ≤ 55.15
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chromium;hydron;bis(3-[(2-hydroxy-3-nitro-5-sulfophenyl)hydrazinylidene]-6-[(2E)-2-(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-4-oxonaphthalene-2-sulfonic acid)?
The IUPAC name of chromium;hydron;bis(3-[(2-hydroxy-3-nitro-5-sulfophenyl)hydrazinylidene]-6-[(2E)-2-(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-4-oxonaphthalene-2-sulfonic acid) (CID 122361958) is chromium;hydron;bis(3-[(2-hydroxy-3-nitro-5-sulfophenyl)hydrazinylidene]-6-[(2E)-2-(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-4-oxonaphthalene-2-sulfonic acid).
What is the SMILES notation for chromium;hydron;bis(3-[(2-hydroxy-3-nitro-5-sulfophenyl)hydrazinylidene]-6-[(2E)-2-(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-4-oxonaphthalene-2-sulfonic acid)?
The canonical SMILES for chromium;hydron;bis(3-[(2-hydroxy-3-nitro-5-sulfophenyl)hydrazinylidene]-6-[(2E)-2-(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-4-oxonaphthalene-2-sulfonic acid) is CC1=C/C(=N\Nc2ccc3c(c2)C(=O)C(=NNc2cc(S(=O)(=O)O)cc([N+](=O)[O-])c2O)C(S(=O)(=O)O)=C3)C(=O)C=C1.CC1=C/C(=N\Nc2ccc3c(c2)C(=O)C(=NNc2cc(S(=O)(=O)O)cc([N+](=O)[O-])c2O)C(S(=O)(=O)O)=C3)C(=O)C=C1.[Cr].[H+].[H+].[H+].[H+].[H+].
What is the InChIKey of chromium;hydron;bis(3-[(2-hydroxy-3-nitro-5-sulfophenyl)hydrazinylidene]-6-[(2E)-2-(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-4-oxonaphthalene-2-sulfonic acid)?
The InChIKey is WARDOYULUJNGER-QQRXZPDMSA-S. The full InChI is InChI=1S/2C23H17N5O11S2.Cr/c2*1-11-2-5-19(29)16(6-11)25-24-13-4-3-12-7-20(41(37,38)39)21(22(30)15(12)8-13)27-26-17-9-14(40(34,35)36)10-18(23(17)31)28(32)33;/h2*2-10,24,26,31H,1H3,(H,34,35,36)(H,37,38,39);/p+5/b2*25-16+,27-21?;.
What are the key properties of chromium;hydron;bis(3-[(2-hydroxy-3-nitro-5-sulfophenyl)hydrazinylidene]-6-[(2E)-2-(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-4-oxonaphthalene-2-sulfonic acid)?
chromium;hydron;bis(3-[(2-hydroxy-3-nitro-5-sulfophenyl)hydrazinylidene]-6-[(2E)-2-(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-4-oxonaphthalene-2-sulfonic acid) has a molecular weight of 1264.13 g/mol, XLogP of 5.15, 14 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for chromium;hydron;bis(3-[(2-hydroxy-3-nitro-5-sulfophenyl)hydrazinylidene]-6-[(2E)-2-(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-4-oxonaphthalene-2-sulfonic acid) is sourced from PubChem (CID 122361958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).