1-Propanesulfonic acid, 3-[[4-[(5-bromo-2-pyridinyl)azo]-3-hydroxyphenyl]propylamino]-, disodium salt, dihydrate

C17H21BrN4NaO5S-2 — CID 171382408

IUPAC—
SMILESCCCN(CCCS(=O)(=O)[O-])c1ccc(/N=N/c2ccc(Br)cn2)c([O-])c1.O.[Na]
InChIInChI=1S/C17H21BrN4O4S.Na.H2O/c1-2-8-22(9-3-10-27(24,25)26)14-5-6-15(16(23)11-14)20-21-17-7-4-13(18)12-19-17;;/h4-7,11-12,23H,2-3,8-10H2,1H3,(H,24,25,26);;1H2/p-2/b21-20+;;
InChIKeyHHBPSSRDARGUSN-SERMZQFOSA-L
MW496.34 g/mol
LogP2.28
Rot. Bonds9

About 1-Propanesulfonic acid, 3-[[4-[(5-bromo-2-pyridinyl)azo]-3-hydroxyphenyl]propylamino]-, disodium salt, dihydrate

1-Propanesulfonic acid, 3-[[4-[(5-bromo-2-pyridinyl)azo]-3-hydroxyphenyl]propylamino]-, disodium salt, dihydrate (PubChem CID 171382408) has the molecular formula C17H21BrN4NaO5S-2 and a molecular weight of 496.34 g/mol.

Molecular Properties

Compound Name1-Propanesulfonic acid, 3-[[4-[(5-bromo-2-pyridinyl)azo]-3-hydroxyphenyl]propylamino]-, disodium salt, dihydrate
PubChem CID171382408
Molecular FormulaC17H21BrN4NaO5S-2
Molecular Weight496.34 g/mol
Exact Mass495.03
IUPAC Name—
SMILESCCCN(CCCS(=O)(=O)[O-])c1ccc(/N=N/c2ccc(Br)cn2)c([O-])c1.O.[Na]
InChIInChI=1S/C17H21BrN4O4S.Na.H2O/c1-2-8-22(9-3-10-27(24,25)26)14-5-6-15(16(23)11-14)20-21-17-7-4-13(18)12-19-17;;/h4-7,11-12,23H,2-3,8-10H2,1H3,(H,24,25,26);;1H2/p-2/b21-20+;;
InChIKeyHHBPSSRDARGUSN-SERMZQFOSA-L
XLogP2.28
TPSA152.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.34
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonate
CID 135528952
CID 137221730
CID 137221730
3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxyphenyl]propyl-propylsulfamic acid
CID 136739935
sodium;2-[(5-bromo-2-pyridinyl)diazenyl]-5-(diethylamino)phenol;tetraphenylboranuide
CID 174763131
2-[(5-bromo-2-pyridinyl)diazenyl]-5-(dimethylamino)phenol
CID 135552954
2-[(5-chloro-2-pyridinyl)diazenyl]-5-(diethylamino)phenol;2-[(5-chloro-2-pyridinyl)diazenyl]-5-(diethylamino)phenolate;cobalt;hydrochloride
CID 170845642
sodium 3-[N-ethyl-3-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]anilino]propane-1-sulfonate
CID 23688964
2-[(5-bromo-1,3-thiazol-2-yl)diazenyl]-5-(diethylamino)phenolate
CID 20643988
sodium 3-(N-dodecyl-3-methylanilino)propane-1-sulfonate
CID 45049445
4-bromo-N,N-dipropylaniline
CID 10445113
3-N-(3-methylsulfonylpropyl)-3-N-propylbenzene-1,3-diamine
CID 55175556
N,N-dibutyl-3-ethyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]aniline
CID 163907954

Frequently Asked Questions

What is the IUPAC name of 1-Propanesulfonic acid, 3-[[4-[(5-bromo-2-pyridinyl)azo]-3-hydroxyphenyl]propylamino]-, disodium salt, dihydrate?
The IUPAC name of 1-Propanesulfonic acid, 3-[[4-[(5-bromo-2-pyridinyl)azo]-3-hydroxyphenyl]propylamino]-, disodium salt, dihydrate (CID 171382408) is not available.
What is the SMILES notation for 1-Propanesulfonic acid, 3-[[4-[(5-bromo-2-pyridinyl)azo]-3-hydroxyphenyl]propylamino]-, disodium salt, dihydrate?
The canonical SMILES for 1-Propanesulfonic acid, 3-[[4-[(5-bromo-2-pyridinyl)azo]-3-hydroxyphenyl]propylamino]-, disodium salt, dihydrate is CCCN(CCCS(=O)(=O)[O-])c1ccc(/N=N/c2ccc(Br)cn2)c([O-])c1.O.[Na].
What is the InChIKey of 1-Propanesulfonic acid, 3-[[4-[(5-bromo-2-pyridinyl)azo]-3-hydroxyphenyl]propylamino]-, disodium salt, dihydrate?
The InChIKey is HHBPSSRDARGUSN-SERMZQFOSA-L. The full InChI is InChI=1S/C17H21BrN4O4S.Na.H2O/c1-2-8-22(9-3-10-27(24,25)26)14-5-6-15(16(23)11-14)20-21-17-7-4-13(18)12-19-17;;/h4-7,11-12,23H,2-3,8-10H2,1H3,(H,24,25,26);;1H2/p-2/b21-20+;;.
What are the key properties of 1-Propanesulfonic acid, 3-[[4-[(5-bromo-2-pyridinyl)azo]-3-hydroxyphenyl]propylamino]-, disodium salt, dihydrate?
1-Propanesulfonic acid, 3-[[4-[(5-bromo-2-pyridinyl)azo]-3-hydroxyphenyl]propylamino]-, disodium salt, dihydrate has a molecular weight of 496.34 g/mol, XLogP of 2.28, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Propanesulfonic acid, 3-[[4-[(5-bromo-2-pyridinyl)azo]-3-hydroxyphenyl]propylamino]-, disodium salt, dihydrate is sourced from PubChem (CID 171382408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).