[5-amino-6-[[6-[[4-[[3-(formyloxymethyl)-5-hydroxy-1-(4-methoxysulfonylphenyl)pyrazol-4-yl]diazenyl]-5-methoxysulfonyl-2-(sulfomethyl)phenyl]diazenyl]-5-hydroxy-1,7-bis(methoxysulfonyl)naphthalen-2-yl]diazenyl]-4-hydroxy-8-methoxysulfonyl-3-[(2-methoxysulfonyl-4-nitrophenyl)diazenyl]naphthalen-2-yl]methanesulfonic acid

C51H46N12O31S8 — CID 157473365

IUPAC[5-amino-6-[[6-[[4-[[3-(formyloxymethyl)-5-hydroxy-1-(4-methoxysulfonylphenyl)pyrazol-4-yl]diazenyl]-5-methoxysulfonyl-2-(sulfomethyl)phenyl]diazenyl]-5-hydroxy-1,7-bis(methoxysulfonyl)naphthalen-2-yl]diazenyl]-4-hydroxy-8-methoxysulfonyl-3-[(2-methoxysulfonyl-4-nitrophenyl)diazenyl]naphthalen-2-yl]methanesulfonic acid
SMILESCOS(=O)(=O)c1ccc(-n2nc(COC=O)c(/N=N/c3cc(CS(=O)(=O)O)c(/N=N/c4c(S(=O)(=O)OC)cc5c(S(=O)(=O)OC)c(/N=N/c6cc(S(=O)(=O)OC)c7cc(CS(=O)(=O)O)c(/N=N/c8ccc([N+](=O)[O-])cc8S(=O)(=O)OC)c(O)c7c6N)ccc5c4O)cc3S(=O)(=O)OC)c2O)cc1
InChIInChI=1S/C51H46N12O31S8/c1-88-97(76,77)29-10-7-27(8-11-29)62-51(67)46(38(61-62)21-94-24-64)59-56-36-16-25(22-95(70,71)72)35(19-41(36)100(82,83)91-4)55-60-47-42(101(84,85)92-5)18-31-30(48(47)65)12-14-34(50(31)102(86,87)93-6)54-57-37-20-39(98(78,79)89-2)32-15-26(23-96(73,74)75)45(49(66)43(32)44(37)52)58-53-33-13-9-28(63(68)69)17-40(33)99(80,81)90-3/h7-20,24,65-67H,21-23,52H2,1-6H3,(H,70,71,72)(H,73,74,75)/b57-54+,58-53+,59-56+,60-55+
InChIKeyBVHMGQDAHHQTLF-WIARJDECSA-N
MW1579.52 g/mol
LogP6.91
Rot. Bonds29

About [5-amino-6-[[6-[[4-[[3-(formyloxymethyl)-5-hydroxy-1-(4-methoxysulfonylphenyl)pyrazol-4-yl]diazenyl]-5-methoxysulfonyl-2-(sulfomethyl)phenyl]diazenyl]-5-hydroxy-1,7-bis(methoxysulfonyl)naphthalen-2-yl]diazenyl]-4-hydroxy-8-methoxysulfonyl-3-[(2-methoxysulfonyl-4-nitrophenyl)diazenyl]naphthalen-2-yl]methanesulfonic acid

[5-amino-6-[[6-[[4-[[3-(formyloxymethyl)-5-hydroxy-1-(4-methoxysulfonylphenyl)pyrazol-4-yl]diazenyl]-5-methoxysulfonyl-2-(sulfomethyl)phenyl]diazenyl]-5-hydroxy-1,7-bis(methoxysulfonyl)naphthalen-2-yl]diazenyl]-4-hydroxy-8-methoxysulfonyl-3-[(2-methoxysulfonyl-4-nitrophenyl)diazenyl]naphthalen-2-yl]methanesulfonic acid (PubChem CID 157473365) has the molecular formula C51H46N12O31S8 and a molecular weight of 1579.52 g/mol. Its IUPAC name is [5-amino-6-[[6-[[4-[[3-(formyloxymethyl)-5-hydroxy-1-(4-methoxysulfonylphenyl)pyrazol-4-yl]diazenyl]-5-methoxysulfonyl-2-(sulfomethyl)phenyl]diazenyl]-5-hydroxy-1,7-bis(methoxysulfonyl)naphthalen-2-yl]diazenyl]-4-hydroxy-8-methoxysulfonyl-3-[(2-methoxysulfonyl-4-nitrophenyl)diazenyl]naphthalen-2-yl]methanesulfonic acid.

Molecular Properties

Compound Name[5-amino-6-[[6-[[4-[[3-(formyloxymethyl)-5-hydroxy-1-(4-methoxysulfonylphenyl)pyrazol-4-yl]diazenyl]-5-methoxysulfonyl-2-(sulfomethyl)phenyl]diazenyl]-5-hydroxy-1,7-bis(methoxysulfonyl)naphthalen-2-yl]diazenyl]-4-hydroxy-8-methoxysulfonyl-3-[(2-methoxysulfonyl-4-nitrophenyl)diazenyl]naphthalen-2-yl]methanesulfonic acid
PubChem CID157473365
Molecular FormulaC51H46N12O31S8
Molecular Weight1579.52 g/mol
Exact Mass1578.02
IUPAC Name[5-amino-6-[[6-[[4-[[3-(formyloxymethyl)-5-hydroxy-1-(4-methoxysulfonylphenyl)pyrazol-4-yl]diazenyl]-5-methoxysulfonyl-2-(sulfomethyl)phenyl]diazenyl]-5-hydroxy-1,7-bis(methoxysulfonyl)naphthalen-2-yl]diazenyl]-4-hydroxy-8-methoxysulfonyl-3-[(2-methoxysulfonyl-4-nitrophenyl)diazenyl]naphthalen-2-yl]methanesulfonic acid
SMILESCOS(=O)(=O)c1ccc(-n2nc(COC=O)c(/N=N/c3cc(CS(=O)(=O)O)c(/N=N/c4c(S(=O)(=O)OC)cc5c(S(=O)(=O)OC)c(/N=N/c6cc(S(=O)(=O)OC)c7cc(CS(=O)(=O)O)c(/N=N/c8ccc([N+](=O)[O-])cc8S(=O)(=O)OC)c(O)c7c6N)ccc5c4O)cc3S(=O)(=O)OC)c2O)cc1
InChIInChI=1S/C51H46N12O31S8/c1-88-97(76,77)29-10-7-27(8-11-29)62-51(67)46(38(61-62)21-94-24-64)59-56-36-16-25(22-95(70,71)72)35(19-41(36)100(82,83)91-4)55-60-47-42(101(84,85)92-5)18-31-30(48(47)65)12-14-34(50(31)102(86,87)93-6)54-57-37-20-39(98(78,79)89-2)32-15-26(23-96(73,74)75)45(49(66)43(32)44(37)52)58-53-33-13-9-28(63(68)69)17-40(33)99(80,81)90-3/h7-20,24,65-67H,21-23,52H2,1-6H3,(H,70,71,72)(H,73,74,75)/b57-54+,58-53+,59-56+,60-55+
InChIKeyBVHMGQDAHHQTLF-WIARJDECSA-N
XLogP6.91
TPSA641.81 Ų
H-Bond Donors6
H-Bond Acceptors40
Rotatable Bonds29
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001579.52
LogP ≤ 56.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze [5-amino-6-[[6-[[4-[[3-(formyloxymethyl)-5-hydroxy-1-(4-methoxysulfonylphenyl)pyrazol-4-yl]diazenyl]-5-methoxysulfonyl-2-(sulfomethyl)phenyl]diazenyl]-5-hydroxy-1,7-bis(methoxysulfonyl)naphthalen-2-yl]diazenyl]-4-hydroxy-8-methoxysulfonyl-3-[(2-methoxysulfonyl-4-nitrophenyl)diazenyl]naphthalen-2-yl]methanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-amino-6-[[6-[[3-chloro-4-[[3-(formyloxymethyl)-5-hydroxy-1-(4-methoxysulfonylphenyl)pyrazol-4-yl]diazenyl]-5-methoxysulfonylphenyl]diazenyl]-5-hydroxy-1,7-bis(methoxysulfonyl)naphthalen-2-yl]diazenyl]-4-hydroxy-8-methoxysulfonyl-3-[(2-methoxysulfonyl-4-nitrophenyl)diazenyl]naphthalen-2-yl]methanesulfonic acid
CID 147278327
4-[[4-[[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]-2,6-disulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
CID 89079885
2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-[[5-[[5-hydroxy-3-methyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-2-methoxy-4-sulfophenyl]diazenyl]naphthalene-1,7-disulfonic acid
CID 89042029
4-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-nitro-6-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
CID 59264178
2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[[5-hydroxy-3-phenyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-3-sulfophenyl]diazenyl]naphthalene-1,7-disulfonic acid
CID 136646246
4-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-carboxy-6-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid;sulfur trioxide
CID 158270988
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
2-[[1-amino-8-hydroxy-7-[(2-nitrophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[[3-formyloxy-5-hydroxy-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 136646248
[4-[[4-[[6-amino-1-hydroxy-5-methoxysulfonyl-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-3-methoxysulfonylphenyl]diazenyl]phenyl]methanesulfonic acid
CID 147848492
[4-[4-[[4-[[1,8-dihydroxy-6-methoxysulfonyl-7-[[4-nitro-2-(sulfomethyl)phenyl]diazenyl]-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-3-methoxysulfonylphenyl]diazenyl]-3-(2-hydroxyacetyl)-5-oxo-4H-pyrazol-1-yl]phenyl]methanesulfonic acid
CID 147247141
2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid
CID 136932796
3-[[4-[[6-[[1-amino-8-hydroxy-7-[(2-methoxy-4-nitrophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-4-formyloxybenzoic acid;tris(sulfur trioxide)
CID 159328564

Frequently Asked Questions

What is the IUPAC name of [5-amino-6-[[6-[[4-[[3-(formyloxymethyl)-5-hydroxy-1-(4-methoxysulfonylphenyl)pyrazol-4-yl]diazenyl]-5-methoxysulfonyl-2-(sulfomethyl)phenyl]diazenyl]-5-hydroxy-1,7-bis(methoxysulfonyl)naphthalen-2-yl]diazenyl]-4-hydroxy-8-methoxysulfonyl-3-[(2-methoxysulfonyl-4-nitrophenyl)diazenyl]naphthalen-2-yl]methanesulfonic acid?
The IUPAC name of [5-amino-6-[[6-[[4-[[3-(formyloxymethyl)-5-hydroxy-1-(4-methoxysulfonylphenyl)pyrazol-4-yl]diazenyl]-5-methoxysulfonyl-2-(sulfomethyl)phenyl]diazenyl]-5-hydroxy-1,7-bis(methoxysulfonyl)naphthalen-2-yl]diazenyl]-4-hydroxy-8-methoxysulfonyl-3-[(2-methoxysulfonyl-4-nitrophenyl)diazenyl]naphthalen-2-yl]methanesulfonic acid (CID 157473365) is [5-amino-6-[[6-[[4-[[3-(formyloxymethyl)-5-hydroxy-1-(4-methoxysulfonylphenyl)pyrazol-4-yl]diazenyl]-5-methoxysulfonyl-2-(sulfomethyl)phenyl]diazenyl]-5-hydroxy-1,7-bis(methoxysulfonyl)naphthalen-2-yl]diazenyl]-4-hydroxy-8-methoxysulfonyl-3-[(2-methoxysulfonyl-4-nitrophenyl)diazenyl]naphthalen-2-yl]methanesulfonic acid.
What is the SMILES notation for [5-amino-6-[[6-[[4-[[3-(formyloxymethyl)-5-hydroxy-1-(4-methoxysulfonylphenyl)pyrazol-4-yl]diazenyl]-5-methoxysulfonyl-2-(sulfomethyl)phenyl]diazenyl]-5-hydroxy-1,7-bis(methoxysulfonyl)naphthalen-2-yl]diazenyl]-4-hydroxy-8-methoxysulfonyl-3-[(2-methoxysulfonyl-4-nitrophenyl)diazenyl]naphthalen-2-yl]methanesulfonic acid?
The canonical SMILES for [5-amino-6-[[6-[[4-[[3-(formyloxymethyl)-5-hydroxy-1-(4-methoxysulfonylphenyl)pyrazol-4-yl]diazenyl]-5-methoxysulfonyl-2-(sulfomethyl)phenyl]diazenyl]-5-hydroxy-1,7-bis(methoxysulfonyl)naphthalen-2-yl]diazenyl]-4-hydroxy-8-methoxysulfonyl-3-[(2-methoxysulfonyl-4-nitrophenyl)diazenyl]naphthalen-2-yl]methanesulfonic acid is COS(=O)(=O)c1ccc(-n2nc(COC=O)c(/N=N/c3cc(CS(=O)(=O)O)c(/N=N/c4c(S(=O)(=O)OC)cc5c(S(=O)(=O)OC)c(/N=N/c6cc(S(=O)(=O)OC)c7cc(CS(=O)(=O)O)c(/N=N/c8ccc([N+](=O)[O-])cc8S(=O)(=O)OC)c(O)c7c6N)ccc5c4O)cc3S(=O)(=O)OC)c2O)cc1.
What is the InChIKey of [5-amino-6-[[6-[[4-[[3-(formyloxymethyl)-5-hydroxy-1-(4-methoxysulfonylphenyl)pyrazol-4-yl]diazenyl]-5-methoxysulfonyl-2-(sulfomethyl)phenyl]diazenyl]-5-hydroxy-1,7-bis(methoxysulfonyl)naphthalen-2-yl]diazenyl]-4-hydroxy-8-methoxysulfonyl-3-[(2-methoxysulfonyl-4-nitrophenyl)diazenyl]naphthalen-2-yl]methanesulfonic acid?
The InChIKey is BVHMGQDAHHQTLF-WIARJDECSA-N. The full InChI is InChI=1S/C51H46N12O31S8/c1-88-97(76,77)29-10-7-27(8-11-29)62-51(67)46(38(61-62)21-94-24-64)59-56-36-16-25(22-95(70,71)72)35(19-41(36)100(82,83)91-4)55-60-47-42(101(84,85)92-5)18-31-30(48(47)65)12-14-34(50(31)102(86,87)93-6)54-57-37-20-39(98(78,79)89-2)32-15-26(23-96(73,74)75)45(49(66)43(32)44(37)52)58-53-33-13-9-28(63(68)69)17-40(33)99(80,81)90-3/h7-20,24,65-67H,21-23,52H2,1-6H3,(H,70,71,72)(H,73,74,75)/b57-54+,58-53+,59-56+,60-55+.
What are the key properties of [5-amino-6-[[6-[[4-[[3-(formyloxymethyl)-5-hydroxy-1-(4-methoxysulfonylphenyl)pyrazol-4-yl]diazenyl]-5-methoxysulfonyl-2-(sulfomethyl)phenyl]diazenyl]-5-hydroxy-1,7-bis(methoxysulfonyl)naphthalen-2-yl]diazenyl]-4-hydroxy-8-methoxysulfonyl-3-[(2-methoxysulfonyl-4-nitrophenyl)diazenyl]naphthalen-2-yl]methanesulfonic acid?
[5-amino-6-[[6-[[4-[[3-(formyloxymethyl)-5-hydroxy-1-(4-methoxysulfonylphenyl)pyrazol-4-yl]diazenyl]-5-methoxysulfonyl-2-(sulfomethyl)phenyl]diazenyl]-5-hydroxy-1,7-bis(methoxysulfonyl)naphthalen-2-yl]diazenyl]-4-hydroxy-8-methoxysulfonyl-3-[(2-methoxysulfonyl-4-nitrophenyl)diazenyl]naphthalen-2-yl]methanesulfonic acid has a molecular weight of 1579.52 g/mol, XLogP of 6.91, 29 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-6-[[6-[[4-[[3-(formyloxymethyl)-5-hydroxy-1-(4-methoxysulfonylphenyl)pyrazol-4-yl]diazenyl]-5-methoxysulfonyl-2-(sulfomethyl)phenyl]diazenyl]-5-hydroxy-1,7-bis(methoxysulfonyl)naphthalen-2-yl]diazenyl]-4-hydroxy-8-methoxysulfonyl-3-[(2-methoxysulfonyl-4-nitrophenyl)diazenyl]naphthalen-2-yl]methanesulfonic acid is sourced from PubChem (CID 157473365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).