disodium;N-[7-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]ethanimidate

C21H19N3Na2O12S3 — CID 102269607

IUPACdisodium;N-[7-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]ethanimidate
SMILESCOc1ccc(S(=O)(=O)CCO)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(/N=C(\C)[O-])c2c1[O-].[Na+].[Na+]
InChIInChI=1S/C21H21N3O12S3.2Na/c1-11(26)22-16-10-14(38(30,31)32)7-12-8-18(39(33,34)35)20(21(27)19(12)16)24-23-15-9-13(3-4-17(15)36-2)37(28,29)6-5-25;;/h3-4,7-10,25,27H,5-6H2,1-2H3,(H,22,26)(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2/b24-23+;;
InChIKeyUGAAQFFNUPHXMI-KPOOZVEVSA-L
MW647.57 g/mol
LogP-4.99
Rot. Bonds9

About disodium;N-[7-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]ethanimidate

disodium;N-[7-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]ethanimidate (PubChem CID 102269607) has the molecular formula C21H19N3Na2O12S3 and a molecular weight of 647.57 g/mol. Its IUPAC name is disodium;N-[7-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]ethanimidate.

Molecular Properties

Compound Namedisodium;N-[7-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]ethanimidate
PubChem CID102269607
Molecular FormulaC21H19N3Na2O12S3
Molecular Weight647.57 g/mol
Exact Mass646.99
IUPAC Namedisodium;N-[7-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]ethanimidate
SMILESCOc1ccc(S(=O)(=O)CCO)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(/N=C(\C)[O-])c2c1[O-].[Na+].[Na+]
InChIInChI=1S/C21H21N3O12S3.2Na/c1-11(26)22-16-10-14(38(30,31)32)7-12-8-18(39(33,34)35)20(21(27)19(12)16)24-23-15-9-13(3-4-17(15)36-2)37(28,29)6-5-25;;/h3-4,7-10,25,27H,5-6H2,1-2H3,(H,22,26)(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2/b24-23+;;
InChIKeyUGAAQFFNUPHXMI-KPOOZVEVSA-L
XLogP-4.99
TPSA255.54 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.57
LogP ≤ 5-4.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

copper;trisodium;N-[7-[[5-methoxy-2-oxido-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-oxido-3,6-disulfonatonaphthalen-1-yl]ethanimidate
CID 170846346
5-acetamido-3-[[5-[2-(diethylamino)ethylsulfonyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135730778
disodium;N-[7-[[2-methyl-5-(phenylsulfamoyl)phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]ethanimidate
CID 102058759
4-hydroxy-3-[[4-(2-hydroxyethylsulfonyl)-2-methoxy-5-methylphenyl]diazenyl]-5-[(4-methylphenyl)sulfonylamino]naphthalene-2,7-disulfonic acid
CID 136785074
trisodium;2-[(2-oxido-5-sulfophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate
CID 102060012
4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-methyl-5-(methylamino)naphthalene-2-sulfonic acid;methane
CID 158635020
5-amino-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 137129777
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
copper;8-hydroxy-7-[(2-hydroxy-5-propylsulfonylphenyl)diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 135974224
8-hydroxy-7-[[2-methoxy-5-methyl-4-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 136600445
disodium;N-[7-[[2-(2-cyclohexylphenoxy)phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]benzenecarboximidate
CID 102269301
5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136694633

Frequently Asked Questions

What is the IUPAC name of disodium;N-[7-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]ethanimidate?
The IUPAC name of disodium;N-[7-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]ethanimidate (CID 102269607) is disodium;N-[7-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]ethanimidate.
What is the SMILES notation for disodium;N-[7-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]ethanimidate?
The canonical SMILES for disodium;N-[7-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]ethanimidate is COc1ccc(S(=O)(=O)CCO)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(/N=C(\C)[O-])c2c1[O-].[Na+].[Na+].
What is the InChIKey of disodium;N-[7-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]ethanimidate?
The InChIKey is UGAAQFFNUPHXMI-KPOOZVEVSA-L. The full InChI is InChI=1S/C21H21N3O12S3.2Na/c1-11(26)22-16-10-14(38(30,31)32)7-12-8-18(39(33,34)35)20(21(27)19(12)16)24-23-15-9-13(3-4-17(15)36-2)37(28,29)6-5-25;;/h3-4,7-10,25,27H,5-6H2,1-2H3,(H,22,26)(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2/b24-23+;;.
What are the key properties of disodium;N-[7-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]ethanimidate?
disodium;N-[7-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]ethanimidate has a molecular weight of 647.57 g/mol, XLogP of -4.99, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;N-[7-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]ethanimidate is sourced from PubChem (CID 102269607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).