sodium;3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropane-1-sulfonic acid;hydride

C7H18NNaO7S — CID 173040678

IUPACsodium;3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropane-1-sulfonic acid;hydride
SMILESO=S(=O)(O)CC(O)CNC(CO)(CO)CO.[H-].[Na+]
InChIInChI=1S/C7H17NO7S.Na.H/c9-3-7(4-10,5-11)8-1-6(12)2-16(13,14)15;;/h6,8-12H,1-5H2,(H,13,14,15);;/q;+1;-1
InChIKeyVOAQCOPVUVTYNO-UHFFFAOYSA-N
MW283.28 g/mol
LogP-6.34
Rot. Bonds8

About sodium;3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropane-1-sulfonic acid;hydride

sodium;3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropane-1-sulfonic acid;hydride (PubChem CID 173040678) has the molecular formula C7H18NNaO7S and a molecular weight of 283.28 g/mol. Its IUPAC name is sodium;3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropane-1-sulfonic acid;hydride.

Molecular Properties

Compound Namesodium;3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropane-1-sulfonic acid;hydride
PubChem CID173040678
Molecular FormulaC7H18NNaO7S
Molecular Weight283.28 g/mol
Exact Mass283.07
IUPAC Namesodium;3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropane-1-sulfonic acid;hydride
SMILESO=S(=O)(O)CC(O)CNC(CO)(CO)CO.[H-].[Na+]
InChIInChI=1S/C7H17NO7S.Na.H/c9-3-7(4-10,5-11)8-1-6(12)2-16(13,14)15;;/h6,8-12H,1-5H2,(H,13,14,15);;/q;+1;-1
InChIKeyVOAQCOPVUVTYNO-UHFFFAOYSA-N
XLogP-6.34
TPSA147.32 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.28
LogP ≤ 5-6.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-[[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]propane-1-sulfonic acid
CID 167409483
2-(hydroxymethyl)-2-[(2-hydroxy-3-methylsulfonylpropyl)amino]propane-1,3-diol
CID 118459124
(2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid
CID 7004980
2-amino-2-ethylpropane-1,3-diol;2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid
CID 87853607
decyl-methyl-octadecyl-[3-tris[3-hydroxy-2-(hydroxymethyl)-2-[(2-hydroxy-3-sulfopropyl)amino]propoxy]silylpropyl]azanium
CID 169065730
2-(2,2-dihydroxyethylamino)-2-(hydroxymethyl)propane-1,3-diol
CID 171384753
sodium;3-chloro-2-hydroxypropane-1-sulfonic acid;hydride
CID 173003545
sodium 3-chloro-2-hydroxypropane-1-sulfonic acid
CID 19438256
2-(hydroxymethyl)-2-[[(2R)-2-hydroxypropyl]amino]propane-1,3-diol
CID 107852675
2-hydroxy-3-(3-sulfopropylamino)propane-1-sulfonic acid
CID 88932687
3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropane-1-sulfonic acid
CID 161312373
2-hydroxy-3-(1-hydroxybutylamino)propane-1-sulfonic acid
CID 88585219

Frequently Asked Questions

What is the IUPAC name of sodium;3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropane-1-sulfonic acid;hydride?
The IUPAC name of sodium;3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropane-1-sulfonic acid;hydride (CID 173040678) is sodium;3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropane-1-sulfonic acid;hydride.
What is the SMILES notation for sodium;3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropane-1-sulfonic acid;hydride?
The canonical SMILES for sodium;3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropane-1-sulfonic acid;hydride is O=S(=O)(O)CC(O)CNC(CO)(CO)CO.[H-].[Na+].
What is the InChIKey of sodium;3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropane-1-sulfonic acid;hydride?
The InChIKey is VOAQCOPVUVTYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO7S.Na.H/c9-3-7(4-10,5-11)8-1-6(12)2-16(13,14)15;;/h6,8-12H,1-5H2,(H,13,14,15);;/q;+1;-1.
What are the key properties of sodium;3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropane-1-sulfonic acid;hydride?
sodium;3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropane-1-sulfonic acid;hydride has a molecular weight of 283.28 g/mol, XLogP of -6.34, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropane-1-sulfonic acid;hydride is sourced from PubChem (CID 173040678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).