3-(2-hydroxy-N-propylanilino)-3-[(5-nitro-2-pyridinyl)diazenyl]propane-1-sulfonic acid

C17H21N5O6S — CID 139820238

IUPAC3-(2-hydroxy-N-propylanilino)-3-[(5-nitro-2-pyridinyl)diazenyl]propane-1-sulfonic acid
SMILESCCCN(c1ccccc1O)C(CCS(=O)(=O)O)/N=N/c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C17H21N5O6S/c1-2-10-21(14-5-3-4-6-15(14)23)17(9-11-29(26,27)28)20-19-16-8-7-13(12-18-16)22(24)25/h3-8,12,17,23H,2,9-11H2,1H3,(H,26,27,28)/b20-19+
InChIKeyWNINMNLNOMZTOT-FMQUCBEESA-N
MW423.45 g/mol
LogP3.30
Rot. Bonds10

About 3-(2-hydroxy-N-propylanilino)-3-[(5-nitro-2-pyridinyl)diazenyl]propane-1-sulfonic acid

3-(2-hydroxy-N-propylanilino)-3-[(5-nitro-2-pyridinyl)diazenyl]propane-1-sulfonic acid (PubChem CID 139820238) has the molecular formula C17H21N5O6S and a molecular weight of 423.45 g/mol. Its IUPAC name is 3-(2-hydroxy-N-propylanilino)-3-[(5-nitro-2-pyridinyl)diazenyl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-hydroxy-N-propylanilino)-3-[(5-nitro-2-pyridinyl)diazenyl]propane-1-sulfonic acid
PubChem CID139820238
Molecular FormulaC17H21N5O6S
Molecular Weight423.45 g/mol
Exact Mass423.12
IUPAC Name3-(2-hydroxy-N-propylanilino)-3-[(5-nitro-2-pyridinyl)diazenyl]propane-1-sulfonic acid
SMILESCCCN(c1ccccc1O)C(CCS(=O)(=O)O)/N=N/c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C17H21N5O6S/c1-2-10-21(14-5-3-4-6-15(14)23)17(9-11-29(26,27)28)20-19-16-8-7-13(12-18-16)22(24)25/h3-8,12,17,23H,2,9-11H2,1H3,(H,26,27,28)/b20-19+
InChIKeyWNINMNLNOMZTOT-FMQUCBEESA-N
XLogP3.30
TPSA158.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

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CID 136665588
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CID 125450837
2-methoxy-6-[[(5-nitro-2-pyridinyl)diazenyl]methyl]phenol
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(5-nitro-2-pyridinyl)-[pyridin-3-yl-(pyridin-2-yldiazenyl)methyl]diazene
CID 90968178
2-[hexan-2-yl(propyl)amino]phenol
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CID 71107153
(5-nitro-2-pyridinyl)-(phthalazin-1-ylmethyl)diazene
CID 54157550
5-nitro-2-pentan-2-yloxypyridine
CID 143371031
methoxymethane;nitrobenzene;pentane-1-sulfonic acid
CID 174527051
2-ethylsulfonyl-1-(4-nitrophenyl)ethanol
CID 102548736
N-(5-nitro-2-pyridinyl)octadecanamide;trifluoromethanesulfonic acid
CID 71770151
4-[2-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]octane-1,5-disulfonic acid
CID 87815770

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-N-propylanilino)-3-[(5-nitro-2-pyridinyl)diazenyl]propane-1-sulfonic acid?
The IUPAC name of 3-(2-hydroxy-N-propylanilino)-3-[(5-nitro-2-pyridinyl)diazenyl]propane-1-sulfonic acid (CID 139820238) is 3-(2-hydroxy-N-propylanilino)-3-[(5-nitro-2-pyridinyl)diazenyl]propane-1-sulfonic acid.
What is the SMILES notation for 3-(2-hydroxy-N-propylanilino)-3-[(5-nitro-2-pyridinyl)diazenyl]propane-1-sulfonic acid?
The canonical SMILES for 3-(2-hydroxy-N-propylanilino)-3-[(5-nitro-2-pyridinyl)diazenyl]propane-1-sulfonic acid is CCCN(c1ccccc1O)C(CCS(=O)(=O)O)/N=N/c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 3-(2-hydroxy-N-propylanilino)-3-[(5-nitro-2-pyridinyl)diazenyl]propane-1-sulfonic acid?
The InChIKey is WNINMNLNOMZTOT-FMQUCBEESA-N. The full InChI is InChI=1S/C17H21N5O6S/c1-2-10-21(14-5-3-4-6-15(14)23)17(9-11-29(26,27)28)20-19-16-8-7-13(12-18-16)22(24)25/h3-8,12,17,23H,2,9-11H2,1H3,(H,26,27,28)/b20-19+.
What are the key properties of 3-(2-hydroxy-N-propylanilino)-3-[(5-nitro-2-pyridinyl)diazenyl]propane-1-sulfonic acid?
3-(2-hydroxy-N-propylanilino)-3-[(5-nitro-2-pyridinyl)diazenyl]propane-1-sulfonic acid has a molecular weight of 423.45 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-N-propylanilino)-3-[(5-nitro-2-pyridinyl)diazenyl]propane-1-sulfonic acid is sourced from PubChem (CID 139820238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).