trisodium;(6Z)-4-amino-3-[[4-[4-[(4-amino-2-oxidophenyl)diazenyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)-7-sulfonaphthalene-2-sulfonate

C34H24N9Na3O11S3 — CID 101151748

IUPACtrisodium;(6Z)-4-amino-3-[[4-[4-[(4-amino-2-oxidophenyl)diazenyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)-7-sulfonaphthalene-2-sulfonate
SMILESNc1ccc(/N=N/c2ccc(Nc3ccc(/N=N/c4c(S(=O)(=O)[O-])cc5c(c4N)C(=O)/C(=N/Nc4ccccc4)C(S(=O)(=O)O)=C5)cc3S(=O)(=O)[O-])cc2)c([O-])c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C34H27N9O11S3.3Na/c35-19-6-12-24(26(44)16-19)41-38-22-9-7-20(8-10-22)37-25-13-11-23(17-27(25)55(46,47)48)40-42-32-28(56(49,50)51)14-18-15-29(57(52,53)54)33(34(45)30(18)31(32)36)43-39-21-4-2-1-3-5-21;;;/h1-17,37,39,44H,35-36H2,(H,46,47,48)(H,49,50,51)(H,52,53,54);;;/q;3*+1/p-3/b41-38+,42-40+,43-33+;;;
InChIKeyNNMJCJKDPFSLRK-RHRYPPJTSA-K
MW899.79 g/mol
LogP-3.79
Rot. Bonds11

About trisodium;(6Z)-4-amino-3-[[4-[4-[(4-amino-2-oxidophenyl)diazenyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)-7-sulfonaphthalene-2-sulfonate

trisodium;(6Z)-4-amino-3-[[4-[4-[(4-amino-2-oxidophenyl)diazenyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)-7-sulfonaphthalene-2-sulfonate (PubChem CID 101151748) has the molecular formula C34H24N9Na3O11S3 and a molecular weight of 899.79 g/mol. Its IUPAC name is trisodium;(6Z)-4-amino-3-[[4-[4-[(4-amino-2-oxidophenyl)diazenyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)-7-sulfonaphthalene-2-sulfonate.

Molecular Properties

Compound Nametrisodium;(6Z)-4-amino-3-[[4-[4-[(4-amino-2-oxidophenyl)diazenyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)-7-sulfonaphthalene-2-sulfonate
PubChem CID101151748
Molecular FormulaC34H24N9Na3O11S3
Molecular Weight899.79 g/mol
Exact Mass899.05
IUPAC Nametrisodium;(6Z)-4-amino-3-[[4-[4-[(4-amino-2-oxidophenyl)diazenyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)-7-sulfonaphthalene-2-sulfonate
SMILESNc1ccc(/N=N/c2ccc(Nc3ccc(/N=N/c4c(S(=O)(=O)[O-])cc5c(c4N)C(=O)/C(=N/Nc4ccccc4)C(S(=O)(=O)O)=C5)cc3S(=O)(=O)[O-])cc2)c([O-])c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C34H27N9O11S3.3Na/c35-19-6-12-24(26(44)16-19)41-38-22-9-7-20(8-10-22)37-25-13-11-23(17-27(25)55(46,47)48)40-42-32-28(56(49,50)51)14-18-15-29(57(52,53)54)33(34(45)30(18)31(32)36)43-39-21-4-2-1-3-5-21;;;/h1-17,37,39,44H,35-36H2,(H,46,47,48)(H,49,50,51)(H,52,53,54);;;/q;3*+1/p-3/b41-38+,42-40+,43-33+;;;
InChIKeyNNMJCJKDPFSLRK-RHRYPPJTSA-K
XLogP-3.79
TPSA346.80 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.79
LogP ≤ 5-3.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

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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Related Compounds

4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid
CID 54421966
trisodium;(6E)-4-amino-3-[[4-[4-[(2E)-2-(4-amino-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate
CID 11971358
trisodium;(6Z)-4-amino-3-[[4-[(4-anilino-5-sulfonatonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate
CID 5485352
4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid
CID 74934341
4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate
CID 6790510
trisodium;(6E)-4-amino-3-[[4-[4-[(2E)-2-[2-[2-(diethylamino)ethylamino]-4-oxocyclohexa-2,5-dien-1-ylidene]hydrazinyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate
CID 11971306
(6E)-4-amino-3-[[4-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid
CID 5464755
trisodium;4-amino-3-[[4-[[4-amino-6-oxo-3-[(4-sulfonatophenyl)hydrazinylidene]cyclohexa-1,4-dien-1-yl]diazenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate
CID 57354487
5-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]hydrazinylidene]-6-[(3-nitrophenyl)diazenyl]-4-oxonaphthalene-2,7-disulfonic acid
CID 6791221
trisodium;(3E)-6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[4-[(2E)-2-[7-[(2,4-diaminophenyl)diazenyl]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]-2-sulfonatoanilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonate
CID 5360195
(6Z)-4-amino-3-[[4-[4-[(2E)-2-[4-(2-methylanilino)-6-oxocyclohexa-2,4-dien-1-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid
CID 56843013
trisodium;4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-oxo-6-[(4-sulfonatophenyl)hydrazinylidene]naphthalene-2,7-disulfonate
CID 57353210

Frequently Asked Questions

What is the IUPAC name of trisodium;(6Z)-4-amino-3-[[4-[4-[(4-amino-2-oxidophenyl)diazenyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)-7-sulfonaphthalene-2-sulfonate?
The IUPAC name of trisodium;(6Z)-4-amino-3-[[4-[4-[(4-amino-2-oxidophenyl)diazenyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)-7-sulfonaphthalene-2-sulfonate (CID 101151748) is trisodium;(6Z)-4-amino-3-[[4-[4-[(4-amino-2-oxidophenyl)diazenyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)-7-sulfonaphthalene-2-sulfonate.
What is the SMILES notation for trisodium;(6Z)-4-amino-3-[[4-[4-[(4-amino-2-oxidophenyl)diazenyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)-7-sulfonaphthalene-2-sulfonate?
The canonical SMILES for trisodium;(6Z)-4-amino-3-[[4-[4-[(4-amino-2-oxidophenyl)diazenyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)-7-sulfonaphthalene-2-sulfonate is Nc1ccc(/N=N/c2ccc(Nc3ccc(/N=N/c4c(S(=O)(=O)[O-])cc5c(c4N)C(=O)/C(=N/Nc4ccccc4)C(S(=O)(=O)O)=C5)cc3S(=O)(=O)[O-])cc2)c([O-])c1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;(6Z)-4-amino-3-[[4-[4-[(4-amino-2-oxidophenyl)diazenyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)-7-sulfonaphthalene-2-sulfonate?
The InChIKey is NNMJCJKDPFSLRK-RHRYPPJTSA-K. The full InChI is InChI=1S/C34H27N9O11S3.3Na/c35-19-6-12-24(26(44)16-19)41-38-22-9-7-20(8-10-22)37-25-13-11-23(17-27(25)55(46,47)48)40-42-32-28(56(49,50)51)14-18-15-29(57(52,53)54)33(34(45)30(18)31(32)36)43-39-21-4-2-1-3-5-21;;;/h1-17,37,39,44H,35-36H2,(H,46,47,48)(H,49,50,51)(H,52,53,54);;;/q;3*+1/p-3/b41-38+,42-40+,43-33+;;;.
What are the key properties of trisodium;(6Z)-4-amino-3-[[4-[4-[(4-amino-2-oxidophenyl)diazenyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)-7-sulfonaphthalene-2-sulfonate?
trisodium;(6Z)-4-amino-3-[[4-[4-[(4-amino-2-oxidophenyl)diazenyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)-7-sulfonaphthalene-2-sulfonate has a molecular weight of 899.79 g/mol, XLogP of -3.79, 11 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;(6Z)-4-amino-3-[[4-[4-[(4-amino-2-oxidophenyl)diazenyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)-7-sulfonaphthalene-2-sulfonate is sourced from PubChem (CID 101151748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).