sodium (3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfo-6-[(6-sulfonaphthalen-2-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid

C37H26N6NaO12S3+ — CID 54605905

IUPACsodium (3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfo-6-[(6-sulfonaphthalen-2-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid
SMILESO=C(Nc1ccc2c(c1)C=C(S(=O)(=O)O)/C(=N\Nc1ccc3cc(S(=O)(=O)O)ccc3c1)C2=O)Nc1ccc2c(c1)C=C(S(=O)(=O)O)/C(=N/Nc1ccccc1)C2=O.[Na+]
InChIInChI=1S/C37H26N6O12S3.Na/c44-35-29-12-9-25(15-22(29)18-31(57(50,51)52)33(35)42-40-24-4-2-1-3-5-24)38-37(46)39-26-10-13-30-23(16-26)19-32(58(53,54)55)34(36(30)45)43-41-27-8-6-21-17-28(56(47,48)49)11-7-20(21)14-27;/h1-19,40-41H,(H2,38,39,46)(H,47,48,49)(H,50,51,52)(H,53,54,55);/q;+1/b42-33-,43-34+;
InChIKeySRWMJKVEMSEXKJ-DMYVAGRASA-N
MW865.84 g/mol
LogP2.52
Rot. Bonds9

About sodium (3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfo-6-[(6-sulfonaphthalen-2-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid

sodium (3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfo-6-[(6-sulfonaphthalen-2-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid (PubChem CID 54605905) has the molecular formula C37H26N6NaO12S3+ and a molecular weight of 865.84 g/mol. Its IUPAC name is sodium (3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfo-6-[(6-sulfonaphthalen-2-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Namesodium (3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfo-6-[(6-sulfonaphthalen-2-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid
PubChem CID54605905
Molecular FormulaC37H26N6NaO12S3+
Molecular Weight865.84 g/mol
Exact Mass865.07
IUPAC Namesodium (3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfo-6-[(6-sulfonaphthalen-2-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid
SMILESO=C(Nc1ccc2c(c1)C=C(S(=O)(=O)O)/C(=N\Nc1ccc3cc(S(=O)(=O)O)ccc3c1)C2=O)Nc1ccc2c(c1)C=C(S(=O)(=O)O)/C(=N/Nc1ccccc1)C2=O.[Na+]
InChIInChI=1S/C37H26N6O12S3.Na/c44-35-29-12-9-25(15-22(29)18-31(57(50,51)52)33(35)42-40-24-4-2-1-3-5-24)38-37(46)39-26-10-13-30-23(16-26)19-32(58(53,54)55)34(36(30)45)43-41-27-8-6-21-17-28(56(47,48)49)11-7-20(21)14-27;/h1-19,40-41H,(H2,38,39,46)(H,47,48,49)(H,50,51,52)(H,53,54,55);/q;+1/b42-33-,43-34+;
InChIKeySRWMJKVEMSEXKJ-DMYVAGRASA-N
XLogP2.52
TPSA287.16 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.84
LogP ≤ 52.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfo-6-[(6-sulfonaphthalen-2-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid?
The IUPAC name of sodium (3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfo-6-[(6-sulfonaphthalen-2-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid (CID 54605905) is sodium (3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfo-6-[(6-sulfonaphthalen-2-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid.
What is the SMILES notation for sodium (3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfo-6-[(6-sulfonaphthalen-2-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid?
The canonical SMILES for sodium (3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfo-6-[(6-sulfonaphthalen-2-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid is O=C(Nc1ccc2c(c1)C=C(S(=O)(=O)O)/C(=N\Nc1ccc3cc(S(=O)(=O)O)ccc3c1)C2=O)Nc1ccc2c(c1)C=C(S(=O)(=O)O)/C(=N/Nc1ccccc1)C2=O.[Na+].
What is the InChIKey of sodium (3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfo-6-[(6-sulfonaphthalen-2-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid?
The InChIKey is SRWMJKVEMSEXKJ-DMYVAGRASA-N. The full InChI is InChI=1S/C37H26N6O12S3.Na/c44-35-29-12-9-25(15-22(29)18-31(57(50,51)52)33(35)42-40-24-4-2-1-3-5-24)38-37(46)39-26-10-13-30-23(16-26)19-32(58(53,54)55)34(36(30)45)43-41-27-8-6-21-17-28(56(47,48)49)11-7-20(21)14-27;/h1-19,40-41H,(H2,38,39,46)(H,47,48,49)(H,50,51,52)(H,53,54,55);/q;+1/b42-33-,43-34+;.
What are the key properties of sodium (3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfo-6-[(6-sulfonaphthalen-2-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid?
sodium (3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfo-6-[(6-sulfonaphthalen-2-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid has a molecular weight of 865.84 g/mol, XLogP of 2.52, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfo-6-[(6-sulfonaphthalen-2-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid is sourced from PubChem (CID 54605905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).