disodium;3-hydroxy-4-[[1-[4-[[4-[4-[(2-hydroxy-6-nitro-4-sulfonatonaphthalen-1-yl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]phenyl]carbamoylamino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-7-nitronaphthalene-1-sulfonate

C41H28N12Na2O15S2 — CID 135467985

IUPACdisodium;3-hydroxy-4-[[1-[4-[[4-[4-[(2-hydroxy-6-nitro-4-sulfonatonaphthalen-1-yl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]phenyl]carbamoylamino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-7-nitronaphthalene-1-sulfonate
SMILESCC1=NN(c2ccc(NC(=O)Nc3ccc(N4N=C(C)C(/N=N/c5c(O)cc(S(=O)(=O)[O-])c6cc([N+](=O)[O-])ccc56)C4=O)cc3)cc2)C(=O)C1/N=N/c1c(O)cc(S(=O)(=O)[O-])c2cc([N+](=O)[O-])ccc12.[Na+].[Na+]
InChIInChI=1S/C41H30N12O15S2.2Na/c1-19-35(44-46-37-27-13-11-25(52(59)60)15-29(27)33(17-31(37)54)69(63,64)65)39(56)50(48-19)23-7-3-21(4-8-23)42-41(58)43-22-5-9-24(10-6-22)51-40(57)36(20(2)49-51)45-47-38-28-14-12-26(53(61)62)16-30(28)34(18-32(38)55)70(66,67)68;;/h3-18,35-36,54-55H,1-2H3,(H2,42,43,58)(H,63,64,65)(H,66,67,68);;/q;2*+1/p-2/b46-44+,47-45+;;
InChIKeyJAURCFILSBFCDQ-MKXWKNNCSA-L
MW1038.86 g/mol
LogP0.43
Rot. Bonds12

About disodium;3-hydroxy-4-[[1-[4-[[4-[4-[(2-hydroxy-6-nitro-4-sulfonatonaphthalen-1-yl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]phenyl]carbamoylamino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-7-nitronaphthalene-1-sulfonate

disodium;3-hydroxy-4-[[1-[4-[[4-[4-[(2-hydroxy-6-nitro-4-sulfonatonaphthalen-1-yl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]phenyl]carbamoylamino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-7-nitronaphthalene-1-sulfonate (PubChem CID 135467985) has the molecular formula C41H28N12Na2O15S2 and a molecular weight of 1038.86 g/mol. Its IUPAC name is disodium;3-hydroxy-4-[[1-[4-[[4-[4-[(2-hydroxy-6-nitro-4-sulfonatonaphthalen-1-yl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]phenyl]carbamoylamino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-7-nitronaphthalene-1-sulfonate.

Molecular Properties

Compound Namedisodium;3-hydroxy-4-[[1-[4-[[4-[4-[(2-hydroxy-6-nitro-4-sulfonatonaphthalen-1-yl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]phenyl]carbamoylamino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-7-nitronaphthalene-1-sulfonate
PubChem CID135467985
Molecular FormulaC41H28N12Na2O15S2
Molecular Weight1038.86 g/mol
Exact Mass1038.10
IUPAC Namedisodium;3-hydroxy-4-[[1-[4-[[4-[4-[(2-hydroxy-6-nitro-4-sulfonatonaphthalen-1-yl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]phenyl]carbamoylamino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-7-nitronaphthalene-1-sulfonate
SMILESCC1=NN(c2ccc(NC(=O)Nc3ccc(N4N=C(C)C(/N=N/c5c(O)cc(S(=O)(=O)[O-])c6cc([N+](=O)[O-])ccc56)C4=O)cc3)cc2)C(=O)C1/N=N/c1c(O)cc(S(=O)(=O)[O-])c2cc([N+](=O)[O-])ccc12.[Na+].[Na+]
InChIInChI=1S/C41H30N12O15S2.2Na/c1-19-35(44-46-37-27-13-11-25(52(59)60)15-29(27)33(17-31(37)54)69(63,64)65)39(56)50(48-19)23-7-3-21(4-8-23)42-41(58)43-22-5-9-24(10-6-22)51-40(57)36(20(2)49-51)45-47-38-28-14-12-26(53(61)62)16-30(28)34(18-32(38)55)70(66,67)68;;/h3-18,35-36,54-55H,1-2H3,(H2,42,43,58)(H,63,64,65)(H,66,67,68);;/q;2*+1/p-2/b46-44+,47-45+;;
InChIKeyJAURCFILSBFCDQ-MKXWKNNCSA-L
XLogP0.43
TPSA397.05 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001038.86
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze disodium;3-hydroxy-4-[[1-[4-[[4-[4-[(2-hydroxy-6-nitro-4-sulfonatonaphthalen-1-yl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]phenyl]carbamoylamino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-7-nitronaphthalene-1-sulfonate with MolForge

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Related Compounds

(4S)-5-methyl-4-[(3-nitrophenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98126919
3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate
CID 135573948
4-[(4S)-4-[(3-chloro-2-hydroxy-5-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 136737995
sodium 3-hydroxy-4-[(8-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonate
CID 135544125
disodium;chromium(3+);3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate;N-[7-hydroxy-8-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-1-yl]acetamide
CID 156599340
5-chloro-2-hydroxy-3-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzenesulfonate
CID 171157414
disodium;chromium(3+);3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol
CID 156599392
4-methyl-2-[5-methyl-4-[[(4S)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-2-sulfophenyl]-5-[[(4R)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 124635902
calcium 2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate
CID 3017757
barium(2+);4-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonate
CID 21124835
(4S)-4-[(2-hydroxy-5-nitrophenyl)-[(4S)-3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-4H-pyrazol-3-one
CID 98151958
(4R)-4-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 136737997

Frequently Asked Questions

What is the IUPAC name of disodium;3-hydroxy-4-[[1-[4-[[4-[4-[(2-hydroxy-6-nitro-4-sulfonatonaphthalen-1-yl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]phenyl]carbamoylamino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-7-nitronaphthalene-1-sulfonate?
The IUPAC name of disodium;3-hydroxy-4-[[1-[4-[[4-[4-[(2-hydroxy-6-nitro-4-sulfonatonaphthalen-1-yl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]phenyl]carbamoylamino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-7-nitronaphthalene-1-sulfonate (CID 135467985) is disodium;3-hydroxy-4-[[1-[4-[[4-[4-[(2-hydroxy-6-nitro-4-sulfonatonaphthalen-1-yl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]phenyl]carbamoylamino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-7-nitronaphthalene-1-sulfonate.
What is the SMILES notation for disodium;3-hydroxy-4-[[1-[4-[[4-[4-[(2-hydroxy-6-nitro-4-sulfonatonaphthalen-1-yl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]phenyl]carbamoylamino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-7-nitronaphthalene-1-sulfonate?
The canonical SMILES for disodium;3-hydroxy-4-[[1-[4-[[4-[4-[(2-hydroxy-6-nitro-4-sulfonatonaphthalen-1-yl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]phenyl]carbamoylamino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-7-nitronaphthalene-1-sulfonate is CC1=NN(c2ccc(NC(=O)Nc3ccc(N4N=C(C)C(/N=N/c5c(O)cc(S(=O)(=O)[O-])c6cc([N+](=O)[O-])ccc56)C4=O)cc3)cc2)C(=O)C1/N=N/c1c(O)cc(S(=O)(=O)[O-])c2cc([N+](=O)[O-])ccc12.[Na+].[Na+].
What is the InChIKey of disodium;3-hydroxy-4-[[1-[4-[[4-[4-[(2-hydroxy-6-nitro-4-sulfonatonaphthalen-1-yl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]phenyl]carbamoylamino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-7-nitronaphthalene-1-sulfonate?
The InChIKey is JAURCFILSBFCDQ-MKXWKNNCSA-L. The full InChI is InChI=1S/C41H30N12O15S2.2Na/c1-19-35(44-46-37-27-13-11-25(52(59)60)15-29(27)33(17-31(37)54)69(63,64)65)39(56)50(48-19)23-7-3-21(4-8-23)42-41(58)43-22-5-9-24(10-6-22)51-40(57)36(20(2)49-51)45-47-38-28-14-12-26(53(61)62)16-30(28)34(18-32(38)55)70(66,67)68;;/h3-18,35-36,54-55H,1-2H3,(H2,42,43,58)(H,63,64,65)(H,66,67,68);;/q;2*+1/p-2/b46-44+,47-45+;;.
What are the key properties of disodium;3-hydroxy-4-[[1-[4-[[4-[4-[(2-hydroxy-6-nitro-4-sulfonatonaphthalen-1-yl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]phenyl]carbamoylamino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-7-nitronaphthalene-1-sulfonate?
disodium;3-hydroxy-4-[[1-[4-[[4-[4-[(2-hydroxy-6-nitro-4-sulfonatonaphthalen-1-yl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]phenyl]carbamoylamino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-7-nitronaphthalene-1-sulfonate has a molecular weight of 1038.86 g/mol, XLogP of 0.43, 12 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-hydroxy-4-[[1-[4-[[4-[4-[(2-hydroxy-6-nitro-4-sulfonatonaphthalen-1-yl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]phenyl]carbamoylamino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-7-nitronaphthalene-1-sulfonate is sourced from PubChem (CID 135467985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).