trisodium;5-methoxy-4-[[6-[[6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-methylbenzenesulfonate

C36H27N6Na3O14S3 — CID 102269073

IUPACtrisodium;5-methoxy-4-[[6-[[6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-methylbenzenesulfonate
SMILESCOc1ccccc1/N=N/c1c(S(=O)(=O)O)cc2cc(NC(=O)Nc3ccc4c([O-])c(/N=N/c5cc(C)c(S(=O)(=O)[O-])cc5OC)c(S(=O)(=O)O)cc4c3)ccc2c1[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C36H30N6O14S3.3Na/c1-18-12-26(28(56-3)17-29(18)57(46,47)48)40-42-33-31(59(52,53)54)16-20-14-22(9-11-24(20)35(33)44)38-36(45)37-21-8-10-23-19(13-21)15-30(58(49,50)51)32(34(23)43)41-39-25-6-4-5-7-27(25)55-2;;;/h4-17,43-44H,1-3H3,(H2,37,38,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;/q;3*+1/p-3/b41-39+,42-40+;;;
InChIKeyGIBSJSZTFKBVPK-IZOAXSFUSA-K
MW932.81 g/mol
LogP-2.65
Rot. Bonds11

About trisodium;5-methoxy-4-[[6-[[6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-methylbenzenesulfonate

trisodium;5-methoxy-4-[[6-[[6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-methylbenzenesulfonate (PubChem CID 102269073) has the molecular formula C36H27N6Na3O14S3 and a molecular weight of 932.81 g/mol. Its IUPAC name is trisodium;5-methoxy-4-[[6-[[6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-methylbenzenesulfonate.

Molecular Properties

Compound Nametrisodium;5-methoxy-4-[[6-[[6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-methylbenzenesulfonate
PubChem CID102269073
Molecular FormulaC36H27N6Na3O14S3
Molecular Weight932.81 g/mol
Exact Mass932.04
IUPAC Nametrisodium;5-methoxy-4-[[6-[[6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-methylbenzenesulfonate
SMILESCOc1ccccc1/N=N/c1c(S(=O)(=O)O)cc2cc(NC(=O)Nc3ccc4c([O-])c(/N=N/c5cc(C)c(S(=O)(=O)[O-])cc5OC)c(S(=O)(=O)O)cc4c3)ccc2c1[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C36H30N6O14S3.3Na/c1-18-12-26(28(56-3)17-29(18)57(46,47)48)40-42-33-31(59(52,53)54)16-20-14-22(9-11-24(20)35(33)44)38-36(45)37-21-8-10-23-19(13-21)15-30(58(49,50)51)32(34(23)43)41-39-25-6-4-5-7-27(25)55-2;;;/h4-17,43-44H,1-3H3,(H2,37,38,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;/q;3*+1/p-3/b41-39+,42-40+;;;
InChIKeyGIBSJSZTFKBVPK-IZOAXSFUSA-K
XLogP-2.65
TPSA321.09 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.81
LogP ≤ 5-2.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze trisodium;5-methoxy-4-[[6-[[6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-methylbenzenesulfonate with MolForge

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Related Compounds

trisodium;4-[[6-[[6-[(2-methoxyphenyl)methyldiazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1-sulfonate
CID 170843105
trisodium;2-[[5-methoxy-2-methyl-4-[[6-(methylamino)-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonate
CID 102269757
4-hydroxy-7-[[5-hydroxy-7-sulfonato-6-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-2-yl]carbamoylamino]-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonate
CID 4186805
trisodium;6-[[6-[[6-[(2-methoxyphenyl)methyldiazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-2-sulfonate
CID 170843419
CID 137212525
CID 137212525
6-[[6-[[6-[(3-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-2-sulfonate
CID 139031803
4-hydroxy-7-[[5-hydroxy-6-[(2-methoxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[(2-methoxy-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136756806
aluminum 5-[(2-methoxy-5-methyl-4-sulfonatophenyl)diazenyl]-6-oxidonaphthalene-2-sulfonate
CID 171390238
disodium;3-[(2-carboxyphenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate
CID 136731002
3-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136669477
7-anilino-3-[[4-[(2,5-dimethyl-4-phenyldiazenylphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136995279
disodium;6-[[3-[(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate
CID 101227787

Frequently Asked Questions

What is the IUPAC name of trisodium;5-methoxy-4-[[6-[[6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-methylbenzenesulfonate?
The IUPAC name of trisodium;5-methoxy-4-[[6-[[6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-methylbenzenesulfonate (CID 102269073) is trisodium;5-methoxy-4-[[6-[[6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-methylbenzenesulfonate.
What is the SMILES notation for trisodium;5-methoxy-4-[[6-[[6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-methylbenzenesulfonate?
The canonical SMILES for trisodium;5-methoxy-4-[[6-[[6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-methylbenzenesulfonate is COc1ccccc1/N=N/c1c(S(=O)(=O)O)cc2cc(NC(=O)Nc3ccc4c([O-])c(/N=N/c5cc(C)c(S(=O)(=O)[O-])cc5OC)c(S(=O)(=O)O)cc4c3)ccc2c1[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;5-methoxy-4-[[6-[[6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-methylbenzenesulfonate?
The InChIKey is GIBSJSZTFKBVPK-IZOAXSFUSA-K. The full InChI is InChI=1S/C36H30N6O14S3.3Na/c1-18-12-26(28(56-3)17-29(18)57(46,47)48)40-42-33-31(59(52,53)54)16-20-14-22(9-11-24(20)35(33)44)38-36(45)37-21-8-10-23-19(13-21)15-30(58(49,50)51)32(34(23)43)41-39-25-6-4-5-7-27(25)55-2;;;/h4-17,43-44H,1-3H3,(H2,37,38,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;/q;3*+1/p-3/b41-39+,42-40+;;;.
What are the key properties of trisodium;5-methoxy-4-[[6-[[6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-methylbenzenesulfonate?
trisodium;5-methoxy-4-[[6-[[6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-methylbenzenesulfonate has a molecular weight of 932.81 g/mol, XLogP of -2.65, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;5-methoxy-4-[[6-[[6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-methylbenzenesulfonate is sourced from PubChem (CID 102269073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).