4-[2-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]octane-1,5-disulfonic acid

C21H29N4O8S2+ — CID 87815770

IUPAC4-[2-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]octane-1,5-disulfonic acid
SMILESCCCC(C(CCCS(=O)(=O)O)[n+]1ccccc1C=NN(C)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)O
InChIInChI=1S/C21H28N4O8S2/c1-3-7-21(35(31,32)33)20(9-6-15-34(28,29)30)24-14-5-4-8-19(24)16-22-23(2)17-10-12-18(13-11-17)25(26)27/h4-5,8,10-14,16,20-21H,3,6-7,9,15H2,1-2H3,(H-,28,29,30,31,32,33)/p+1
InChIKeyXGIOWGWTBSOBLT-UHFFFAOYSA-O
MW529.62 g/mol
LogP2.62
Rot. Bonds13

About 4-[2-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]octane-1,5-disulfonic acid

4-[2-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]octane-1,5-disulfonic acid (PubChem CID 87815770) has the molecular formula C21H29N4O8S2+ and a molecular weight of 529.62 g/mol. Its IUPAC name is 4-[2-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]octane-1,5-disulfonic acid.

Molecular Properties

Compound Name4-[2-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]octane-1,5-disulfonic acid
PubChem CID87815770
Molecular FormulaC21H29N4O8S2+
Molecular Weight529.62 g/mol
Exact Mass529.14
IUPAC Name4-[2-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]octane-1,5-disulfonic acid
SMILESCCCC(C(CCCS(=O)(=O)O)[n+]1ccccc1C=NN(C)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)O
InChIInChI=1S/C21H28N4O8S2/c1-3-7-21(35(31,32)33)20(9-6-15-34(28,29)30)24-14-5-4-8-19(24)16-22-23(2)17-10-12-18(13-11-17)25(26)27/h4-5,8,10-14,16,20-21H,3,6-7,9,15H2,1-2H3,(H-,28,29,30,31,32,33)/p+1
InChIKeyXGIOWGWTBSOBLT-UHFFFAOYSA-O
XLogP2.62
TPSA171.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
CID 91103281
4-[3-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 91255414
1-[4-[[(4-hydroxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]octane-4,5-disulfonic acid
CID 173165828
methoxymethane;nitrobenzene;pentane-1-sulfonic acid
CID 174527051
4-[4-[[(4-chlorophenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 91428537
3-[2-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
CID 152762920
hexane;4-nitrophenol;pyrene
CID 175425201
N-[(2S)-3-(dipropylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide
CID 2287761
4-[2-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid
CID 87599612
3-(4-nitrophenoxy)propane-1-sulfonic acid
CID 3017110
3-(2-hydroxy-N-propylanilino)-3-[(5-nitro-2-pyridinyl)diazenyl]propane-1-sulfonic acid
CID 139820238
3-[3-hydroxy-4-[(4-nitrophenyl)diazenyl]-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid
CID 136882825

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]octane-1,5-disulfonic acid?
The IUPAC name of 4-[2-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]octane-1,5-disulfonic acid (CID 87815770) is 4-[2-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]octane-1,5-disulfonic acid.
What is the SMILES notation for 4-[2-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]octane-1,5-disulfonic acid?
The canonical SMILES for 4-[2-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]octane-1,5-disulfonic acid is CCCC(C(CCCS(=O)(=O)O)[n+]1ccccc1C=NN(C)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)O.
What is the InChIKey of 4-[2-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]octane-1,5-disulfonic acid?
The InChIKey is XGIOWGWTBSOBLT-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28N4O8S2/c1-3-7-21(35(31,32)33)20(9-6-15-34(28,29)30)24-14-5-4-8-19(24)16-22-23(2)17-10-12-18(13-11-17)25(26)27/h4-5,8,10-14,16,20-21H,3,6-7,9,15H2,1-2H3,(H-,28,29,30,31,32,33)/p+1.
What are the key properties of 4-[2-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]octane-1,5-disulfonic acid?
4-[2-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]octane-1,5-disulfonic acid has a molecular weight of 529.62 g/mol, XLogP of 2.62, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]octane-1,5-disulfonic acid is sourced from PubChem (CID 87815770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).