trisodium;6-amino-4-oxo-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate

C36H22N7Na3O10S3 — CID 73157491

IUPACtrisodium;6-amino-4-oxo-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate
SMILESNc1ccc2c(c1)C(=O)C(=NNc1ccc(/N=N/c3ccc(/N=N/c4ccccc4)c4cc(S(=O)(=O)[O-])ccc34)c3ccc(S(=O)(=O)[O-])cc13)C(S(=O)(=O)[O-])=C2.[Na+].[Na+].[Na+]
InChIInChI=1S/C36H25N7O10S3.3Na/c37-21-7-6-20-16-34(56(51,52)53)35(36(44)27(20)17-21)43-42-33-15-13-31(26-11-9-24(19-29(26)33)55(48,49)50)41-40-30-12-14-32(39-38-22-4-2-1-3-5-22)28-18-23(54(45,46)47)8-10-25(28)30;;;/h1-19,42H,37H2,(H,45,46,47)(H,48,49,50)(H,51,52,53);;;/q;3*+1/p-3/b39-38+,41-40+,43-35?;;;
InChIKeyDRGGSWFPRGGASN-TTWUQFERSA-K
MW877.78 g/mol
LogP-2.22
Rot. Bonds9

About trisodium;6-amino-4-oxo-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate

trisodium;6-amino-4-oxo-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate (PubChem CID 73157491) has the molecular formula C36H22N7Na3O10S3 and a molecular weight of 877.78 g/mol. Its IUPAC name is trisodium;6-amino-4-oxo-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate.

Molecular Properties

Compound Nametrisodium;6-amino-4-oxo-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate
PubChem CID73157491
Molecular FormulaC36H22N7Na3O10S3
Molecular Weight877.78 g/mol
Exact Mass877.03
IUPAC Nametrisodium;6-amino-4-oxo-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate
SMILESNc1ccc2c(c1)C(=O)C(=NNc1ccc(/N=N/c3ccc(/N=N/c4ccccc4)c4cc(S(=O)(=O)[O-])ccc34)c3ccc(S(=O)(=O)[O-])cc13)C(S(=O)(=O)[O-])=C2.[Na+].[Na+].[Na+]
InChIInChI=1S/C36H25N7O10S3.3Na/c37-21-7-6-20-16-34(56(51,52)53)35(36(44)27(20)17-21)43-42-33-15-13-31(26-11-9-24(19-29(26)33)55(48,49)50)41-40-30-12-14-32(39-38-22-4-2-1-3-5-22)28-18-23(54(45,46)47)8-10-25(28)30;;;/h1-19,42H,37H2,(H,45,46,47)(H,48,49,50)(H,51,52,53);;;/q;3*+1/p-3/b39-38+,41-40+,43-35?;;;
InChIKeyDRGGSWFPRGGASN-TTWUQFERSA-K
XLogP-2.22
TPSA288.52 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.78
LogP ≤ 5-2.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trisodium;6-amino-4-oxo-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate?
The IUPAC name of trisodium;6-amino-4-oxo-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate (CID 73157491) is trisodium;6-amino-4-oxo-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate.
What is the SMILES notation for trisodium;6-amino-4-oxo-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate?
The canonical SMILES for trisodium;6-amino-4-oxo-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate is Nc1ccc2c(c1)C(=O)C(=NNc1ccc(/N=N/c3ccc(/N=N/c4ccccc4)c4cc(S(=O)(=O)[O-])ccc34)c3ccc(S(=O)(=O)[O-])cc13)C(S(=O)(=O)[O-])=C2.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;6-amino-4-oxo-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate?
The InChIKey is DRGGSWFPRGGASN-TTWUQFERSA-K. The full InChI is InChI=1S/C36H25N7O10S3.3Na/c37-21-7-6-20-16-34(56(51,52)53)35(36(44)27(20)17-21)43-42-33-15-13-31(26-11-9-24(19-29(26)33)55(48,49)50)41-40-30-12-14-32(39-38-22-4-2-1-3-5-22)28-18-23(54(45,46)47)8-10-25(28)30;;;/h1-19,42H,37H2,(H,45,46,47)(H,48,49,50)(H,51,52,53);;;/q;3*+1/p-3/b39-38+,41-40+,43-35?;;;.
What are the key properties of trisodium;6-amino-4-oxo-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate?
trisodium;6-amino-4-oxo-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate has a molecular weight of 877.78 g/mol, XLogP of -2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;6-amino-4-oxo-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate is sourced from PubChem (CID 73157491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).