1-[4-[[(4-hydroxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]octane-4,5-disulfonic acid

C21H30N3O7S2+ — CID 173165828

IUPAC1-[4-[[(4-hydroxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]octane-4,5-disulfonic acid
SMILESCCCC(C(CCC[n+]1ccc(C=NN(C)c2ccc(O)cc2)cc1)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C21H29N3O7S2/c1-3-5-20(32(26,27)28)21(33(29,30)31)6-4-13-24-14-11-17(12-15-24)16-22-23(2)18-7-9-19(25)10-8-18/h7-12,14-16,20-21H,3-6,13H2,1-2H3,(H2-,22,25,26,27,28,29,30,31)/p+1
InChIKeyKEZFPXWHUHGUHO-UHFFFAOYSA-O
MW500.62 g/mol
LogP2.24
Rot. Bonds12

About 1-[4-[[(4-hydroxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]octane-4,5-disulfonic acid

1-[4-[[(4-hydroxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]octane-4,5-disulfonic acid (PubChem CID 173165828) has the molecular formula C21H30N3O7S2+ and a molecular weight of 500.62 g/mol. Its IUPAC name is 1-[4-[[(4-hydroxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]octane-4,5-disulfonic acid.

Molecular Properties

Compound Name1-[4-[[(4-hydroxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]octane-4,5-disulfonic acid
PubChem CID173165828
Molecular FormulaC21H30N3O7S2+
Molecular Weight500.62 g/mol
Exact Mass500.15
IUPAC Name1-[4-[[(4-hydroxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]octane-4,5-disulfonic acid
SMILESCCCC(C(CCC[n+]1ccc(C=NN(C)c2ccc(O)cc2)cc1)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C21H29N3O7S2/c1-3-5-20(32(26,27)28)21(33(29,30)31)6-4-13-24-14-11-17(12-15-24)16-22-23(2)18-7-9-19(25)10-8-18/h7-12,14-16,20-21H,3-6,13H2,1-2H3,(H2-,22,25,26,27,28,29,30,31)/p+1
InChIKeyKEZFPXWHUHGUHO-UHFFFAOYSA-O
XLogP2.24
TPSA148.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(4-hydroxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]octane-4,5-disulfonic acid?
The IUPAC name of 1-[4-[[(4-hydroxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]octane-4,5-disulfonic acid (CID 173165828) is 1-[4-[[(4-hydroxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]octane-4,5-disulfonic acid.
What is the SMILES notation for 1-[4-[[(4-hydroxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]octane-4,5-disulfonic acid?
The canonical SMILES for 1-[4-[[(4-hydroxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]octane-4,5-disulfonic acid is CCCC(C(CCC[n+]1ccc(C=NN(C)c2ccc(O)cc2)cc1)S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 1-[4-[[(4-hydroxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]octane-4,5-disulfonic acid?
The InChIKey is KEZFPXWHUHGUHO-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H29N3O7S2/c1-3-5-20(32(26,27)28)21(33(29,30)31)6-4-13-24-14-11-17(12-15-24)16-22-23(2)18-7-9-19(25)10-8-18/h7-12,14-16,20-21H,3-6,13H2,1-2H3,(H2-,22,25,26,27,28,29,30,31)/p+1.
What are the key properties of 1-[4-[[(4-hydroxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]octane-4,5-disulfonic acid?
1-[4-[[(4-hydroxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]octane-4,5-disulfonic acid has a molecular weight of 500.62 g/mol, XLogP of 2.24, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(4-hydroxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]octane-4,5-disulfonic acid is sourced from PubChem (CID 173165828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).