disodium;2-hydroxy-3-(N-(2-hydroxy-3-sulfonatopropyl)-4-methylanilino)propane-1-sulfonate

C13H19NNa2O8S2 — CID 87929846

IUPACdisodium;2-hydroxy-3-(N-(2-hydroxy-3-sulfonatopropyl)-4-methylanilino)propane-1-sulfonate
SMILESCc1ccc(N(CC(O)CS(=O)(=O)[O-])CC(O)CS(=O)(=O)[O-])cc1.[Na+].[Na+]
InChIInChI=1S/C13H21NO8S2.2Na/c1-10-2-4-11(5-3-10)14(6-12(15)8-23(17,18)19)7-13(16)9-24(20,21)22;;/h2-5,12-13,15-16H,6-9H2,1H3,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2
InChIKeyVYEQGCQANZSBJO-UHFFFAOYSA-L
MW427.41 g/mol
LogP-7.38
Rot. Bonds9

About disodium;2-hydroxy-3-(N-(2-hydroxy-3-sulfonatopropyl)-4-methylanilino)propane-1-sulfonate

disodium;2-hydroxy-3-(N-(2-hydroxy-3-sulfonatopropyl)-4-methylanilino)propane-1-sulfonate (PubChem CID 87929846) has the molecular formula C13H19NNa2O8S2 and a molecular weight of 427.41 g/mol. Its IUPAC name is disodium;2-hydroxy-3-(N-(2-hydroxy-3-sulfonatopropyl)-4-methylanilino)propane-1-sulfonate.

Molecular Properties

Compound Namedisodium;2-hydroxy-3-(N-(2-hydroxy-3-sulfonatopropyl)-4-methylanilino)propane-1-sulfonate
PubChem CID87929846
Molecular FormulaC13H19NNa2O8S2
Molecular Weight427.41 g/mol
Exact Mass427.03
IUPAC Namedisodium;2-hydroxy-3-(N-(2-hydroxy-3-sulfonatopropyl)-4-methylanilino)propane-1-sulfonate
SMILESCc1ccc(N(CC(O)CS(=O)(=O)[O-])CC(O)CS(=O)(=O)[O-])cc1.[Na+].[Na+]
InChIInChI=1S/C13H21NO8S2.2Na/c1-10-2-4-11(5-3-10)14(6-12(15)8-23(17,18)19)7-13(16)9-24(20,21)22;;/h2-5,12-13,15-16H,6-9H2,1H3,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2
InChIKeyVYEQGCQANZSBJO-UHFFFAOYSA-L
XLogP-7.38
TPSA158.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 5-7.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-(N-(2-hydroxy-3-sulfopropyl)-4-methylanilino)propane-1-sulfonic acid
CID 87235375
sodium 3-(N-ethylanilino)-2-hydroxypropane-1-sulfonate
CID 24802127
2-[N-(2,2-dihydroxyethyl)-4-methylanilino]ethane-1,1-diol
CID 22255839
3-(N-ethyl-3-methoxyanilino)-2-hydroxypropane-1-sulfonate
CID 171149360
ethyl 4-(N-ethyl-4-methylanilino)-3-hydroxybutanoate
CID 82771038
2-[4-[[4-[bis[2-hydroxy-2-(4-methylphenoxy)ethyl]amino]phenyl]methyl]-N-[2-hydroxy-2-(4-methylphenoxy)ethyl]anilino]-1-(4-methylphenoxy)ethanol
CID 59516734
sodium 2-hydroxy-3-(2-methylanilino)propane-1-sulfonate
CID 23689673
N-[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propoxy]phenoxy]propyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 99674364
1-amino-3-(4-methylphenyl)sulfonylpropan-2-ol
CID 79022105
(2S)-3-[N-[(2R)-2,3-dihydroxypropyl]-4-[[4-[[(2R)-2,3-dihydroxypropyl]-[(2S)-2,3-dihydroxypropyl]amino]phenyl]methyl]anilino]propane-1,2-diol
CID 98340421
N-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 1394785
(2S)-1-(4-methylphenyl)sulfonyl-3-phenylpropan-2-ol
CID 14640296

Frequently Asked Questions

What is the IUPAC name of disodium;2-hydroxy-3-(N-(2-hydroxy-3-sulfonatopropyl)-4-methylanilino)propane-1-sulfonate?
The IUPAC name of disodium;2-hydroxy-3-(N-(2-hydroxy-3-sulfonatopropyl)-4-methylanilino)propane-1-sulfonate (CID 87929846) is disodium;2-hydroxy-3-(N-(2-hydroxy-3-sulfonatopropyl)-4-methylanilino)propane-1-sulfonate.
What is the SMILES notation for disodium;2-hydroxy-3-(N-(2-hydroxy-3-sulfonatopropyl)-4-methylanilino)propane-1-sulfonate?
The canonical SMILES for disodium;2-hydroxy-3-(N-(2-hydroxy-3-sulfonatopropyl)-4-methylanilino)propane-1-sulfonate is Cc1ccc(N(CC(O)CS(=O)(=O)[O-])CC(O)CS(=O)(=O)[O-])cc1.[Na+].[Na+].
What is the InChIKey of disodium;2-hydroxy-3-(N-(2-hydroxy-3-sulfonatopropyl)-4-methylanilino)propane-1-sulfonate?
The InChIKey is VYEQGCQANZSBJO-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H21NO8S2.2Na/c1-10-2-4-11(5-3-10)14(6-12(15)8-23(17,18)19)7-13(16)9-24(20,21)22;;/h2-5,12-13,15-16H,6-9H2,1H3,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2.
What are the key properties of disodium;2-hydroxy-3-(N-(2-hydroxy-3-sulfonatopropyl)-4-methylanilino)propane-1-sulfonate?
disodium;2-hydroxy-3-(N-(2-hydroxy-3-sulfonatopropyl)-4-methylanilino)propane-1-sulfonate has a molecular weight of 427.41 g/mol, XLogP of -7.38, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-hydroxy-3-(N-(2-hydroxy-3-sulfonatopropyl)-4-methylanilino)propane-1-sulfonate is sourced from PubChem (CID 87929846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).