CID 172894479

C7H14NNaO2SSi — CID 172894479

IUPAC—
SMILESCCCCNC(CS)C(=O)[O-].[Na+].[Si]
InChIInChI=1S/C7H15NO2S.Na.Si/c1-2-3-4-8-6(5-11)7(9)10;;/h6,8,11H,2-5H2,1H3,(H,9,10);;/q;+1;/p-1
InChIKeySQIHHHUJQSVODY-UHFFFAOYSA-M
MW227.34 g/mol
LogP-3.95
Rot. Bonds6

About CID 172894479

CID 172894479 (PubChem CID 172894479) has the molecular formula C7H14NNaO2SSi and a molecular weight of 227.34 g/mol.

Molecular Properties

Compound NameCID 172894479
PubChem CID172894479
Molecular FormulaC7H14NNaO2SSi
Molecular Weight227.34 g/mol
Exact Mass227.04
IUPAC Name—
SMILESCCCCNC(CS)C(=O)[O-].[Na+].[Si]
InChIInChI=1S/C7H15NO2S.Na.Si/c1-2-3-4-8-6(5-11)7(9)10;;/h6,8,11H,2-5H2,1H3,(H,9,10);;/q;+1;/p-1
InChIKeySQIHHHUJQSVODY-UHFFFAOYSA-M
XLogP-3.95
TPSA52.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.34
LogP ≤ 5-3.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

sodium (2S)-2-(undecylamino)pentanoate
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sodium (2R)-2-(dodecanoylamino)-3-sulfanylpropanoate
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disodium;2-(dodecylamino)butanedioate
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(2S)-2-(nonylamino)-3-sulfanylpropanoic acid
CID 135373067
lithium (2R)-2-(octadecanoylamino)-3-sulfanylpropanoate
CID 87246339
disodium;(2S)-2-(decylamino)pentanedioate
CID 141406009
lithium 2-(octadecanoylamino)-3-sulfanylpropanoate
CID 87246338
sodium (2S)-6-amino-2-(octadecylamino)hexanoate
CID 172749951
ethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;technetium-99
CID 23650814
sodium 2-acetamido-3-sulfanylpropanoate
CID 23678797
disodium bis(2-(dodecylamino)propanoate)
CID 141188240
(2R)-2-(octadec-9-enylamino)-3-sulfanylpropanoic acid
CID 54270433

Frequently Asked Questions

What is the IUPAC name of CID 172894479?
The IUPAC name of CID 172894479 (CID 172894479) is not available.
What is the SMILES notation for CID 172894479?
The canonical SMILES for CID 172894479 is CCCCNC(CS)C(=O)[O-].[Na+].[Si].
What is the InChIKey of CID 172894479?
The InChIKey is SQIHHHUJQSVODY-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H15NO2S.Na.Si/c1-2-3-4-8-6(5-11)7(9)10;;/h6,8,11H,2-5H2,1H3,(H,9,10);;/q;+1;/p-1.
What are the key properties of CID 172894479?
CID 172894479 has a molecular weight of 227.34 g/mol, XLogP of -3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172894479 is sourced from PubChem (CID 172894479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).