2-[[2-amino-5-hydroxy-6-[[2-methoxy-4-[3-methoxy-4-[2-[8-[(4-methylphenyl)sulfonylamino]-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid

C48H37N9O19S4 — CID 137171801

IUPAC2-[[2-amino-5-hydroxy-6-[[2-methoxy-4-[3-methoxy-4-[2-[8-[(4-methylphenyl)sulfonylamino]-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid
SMILESCOc1cc(-c2ccc(NN=C3C(=O)c4c(cc(S(=O)(=O)O)cc4NS(=O)(=O)c4ccc(C)cc4)C=C3S(=O)(=O)O)c(OC)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2c(/N=N/c3ccc([N+](=O)[O-])cc3C(=O)O)c(N)ccc2c1O
InChIInChI=1S/C48H37N9O19S4/c1-23-4-9-28(10-5-23)77(64,65)56-37-21-29(78(66,67)68)16-26-19-40(79(69,70)71)45(47(59)42(26)37)55-52-36-14-7-25(18-39(36)76-3)24-6-13-35(38(17-24)75-2)51-54-44-41(80(72,73)74)22-31-30(46(44)58)11-12-33(49)43(31)53-50-34-15-8-27(57(62)63)20-32(34)48(60)61/h4-22,52,56,58H,49H2,1-3H3,(H,60,61)(H,66,67,68)(H,69,70,71)(H,72,73,74)/b53-50+,54-51+,55-45?
InChIKeyOTTMHRJPJVWIBM-OPZRJELOSA-N
MW1172.14 g/mol
LogP8.74
Rot. Bonds17

About 2-[[2-amino-5-hydroxy-6-[[2-methoxy-4-[3-methoxy-4-[2-[8-[(4-methylphenyl)sulfonylamino]-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid

2-[[2-amino-5-hydroxy-6-[[2-methoxy-4-[3-methoxy-4-[2-[8-[(4-methylphenyl)sulfonylamino]-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid (PubChem CID 137171801) has the molecular formula C48H37N9O19S4 and a molecular weight of 1172.14 g/mol. Its IUPAC name is 2-[[2-amino-5-hydroxy-6-[[2-methoxy-4-[3-methoxy-4-[2-[8-[(4-methylphenyl)sulfonylamino]-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[2-amino-5-hydroxy-6-[[2-methoxy-4-[3-methoxy-4-[2-[8-[(4-methylphenyl)sulfonylamino]-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid
PubChem CID137171801
Molecular FormulaC48H37N9O19S4
Molecular Weight1172.14 g/mol
Exact Mass1171.11
IUPAC Name2-[[2-amino-5-hydroxy-6-[[2-methoxy-4-[3-methoxy-4-[2-[8-[(4-methylphenyl)sulfonylamino]-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid
SMILESCOc1cc(-c2ccc(NN=C3C(=O)c4c(cc(S(=O)(=O)O)cc4NS(=O)(=O)c4ccc(C)cc4)C=C3S(=O)(=O)O)c(OC)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2c(/N=N/c3ccc([N+](=O)[O-])cc3C(=O)O)c(N)ccc2c1O
InChIInChI=1S/C48H37N9O19S4/c1-23-4-9-28(10-5-23)77(64,65)56-37-21-29(78(66,67)68)16-26-19-40(79(69,70)71)45(47(59)42(26)37)55-52-36-14-7-25(18-39(36)76-3)24-6-13-35(38(17-24)75-2)51-54-44-41(80(72,73)74)22-31-30(46(44)58)11-12-33(49)43(31)53-50-34-15-8-27(57(62)63)20-32(34)48(60)61/h4-22,52,56,58H,49H2,1-3H3,(H,60,61)(H,66,67,68)(H,69,70,71)(H,72,73,74)/b53-50+,54-51+,55-45?
InChIKeyOTTMHRJPJVWIBM-OPZRJELOSA-N
XLogP8.74
TPSA445.33 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001172.14
LogP ≤ 58.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

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'}

Analyze 2-[[2-amino-5-hydroxy-6-[[2-methoxy-4-[3-methoxy-4-[2-[8-[(4-methylphenyl)sulfonylamino]-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid with MolForge

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Related Compounds

2-[[(6Z)-2-amino-6-[[2-methoxy-4-[3-methoxy-4-[(2Z)-2-(2-oxo-6-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid
CID 6336712
azanium;potassium;sodium;(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
CID 56841302
(6Z)-4-amino-3-[[2-methoxy-4-[3-methoxy-4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-[(4-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid
CID 6337288
(3Z)-5-hydroxy-3-[[4-[4-[(2Z)-2-(8-hydroxy-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
CID 6328098
4-amino-5-hydroxy-6-[[2-hydroxy-4-[3-hydroxy-4-[(2E)-2-(8-hydroxy-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 135666642
trisodium;(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3-sulfo-6-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate
CID 22836623
(6Z)-4-amino-6-[[4-[4-[(2E)-2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonic acid
CID 56841810
5-amino-3-[[4-[4-[2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-hydroxyphenyl]-2-hydroxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
CID 6826138
(3E)-5-amino-3-[[4-[4-[(2E)-2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
CID 5479131
2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-nitrobenzoic acid
CID 136597510
5-amino-3-[[4-[4-[2-(8-amino-1-oxo-3,6-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate
CID 6843656
(6E)-4-amino-3-[[4-[4-[(2Z)-2-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-oxo-6-[(4-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid
CID 6912899

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-5-hydroxy-6-[[2-methoxy-4-[3-methoxy-4-[2-[8-[(4-methylphenyl)sulfonylamino]-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid?
The IUPAC name of 2-[[2-amino-5-hydroxy-6-[[2-methoxy-4-[3-methoxy-4-[2-[8-[(4-methylphenyl)sulfonylamino]-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid (CID 137171801) is 2-[[2-amino-5-hydroxy-6-[[2-methoxy-4-[3-methoxy-4-[2-[8-[(4-methylphenyl)sulfonylamino]-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[[2-amino-5-hydroxy-6-[[2-methoxy-4-[3-methoxy-4-[2-[8-[(4-methylphenyl)sulfonylamino]-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid?
The canonical SMILES for 2-[[2-amino-5-hydroxy-6-[[2-methoxy-4-[3-methoxy-4-[2-[8-[(4-methylphenyl)sulfonylamino]-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid is COc1cc(-c2ccc(NN=C3C(=O)c4c(cc(S(=O)(=O)O)cc4NS(=O)(=O)c4ccc(C)cc4)C=C3S(=O)(=O)O)c(OC)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2c(/N=N/c3ccc([N+](=O)[O-])cc3C(=O)O)c(N)ccc2c1O.
What is the InChIKey of 2-[[2-amino-5-hydroxy-6-[[2-methoxy-4-[3-methoxy-4-[2-[8-[(4-methylphenyl)sulfonylamino]-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid?
The InChIKey is OTTMHRJPJVWIBM-OPZRJELOSA-N. The full InChI is InChI=1S/C48H37N9O19S4/c1-23-4-9-28(10-5-23)77(64,65)56-37-21-29(78(66,67)68)16-26-19-40(79(69,70)71)45(47(59)42(26)37)55-52-36-14-7-25(18-39(36)76-3)24-6-13-35(38(17-24)75-2)51-54-44-41(80(72,73)74)22-31-30(46(44)58)11-12-33(49)43(31)53-50-34-15-8-27(57(62)63)20-32(34)48(60)61/h4-22,52,56,58H,49H2,1-3H3,(H,60,61)(H,66,67,68)(H,69,70,71)(H,72,73,74)/b53-50+,54-51+,55-45?.
What are the key properties of 2-[[2-amino-5-hydroxy-6-[[2-methoxy-4-[3-methoxy-4-[2-[8-[(4-methylphenyl)sulfonylamino]-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid?
2-[[2-amino-5-hydroxy-6-[[2-methoxy-4-[3-methoxy-4-[2-[8-[(4-methylphenyl)sulfonylamino]-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid has a molecular weight of 1172.14 g/mol, XLogP of 8.74, 17 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-5-hydroxy-6-[[2-methoxy-4-[3-methoxy-4-[2-[8-[(4-methylphenyl)sulfonylamino]-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid is sourced from PubChem (CID 137171801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).