CID 172852478

C15H31MgNO4S — CID 172852478

IUPAC—
SMILESCCCCCCCCCCCC(=O)CNCCS(=O)(=O)O.[Mg]
InChIInChI=1S/C15H31NO4S.Mg/c1-2-3-4-5-6-7-8-9-10-11-15(17)14-16-12-13-21(18,19)20;/h16H,2-14H2,1H3,(H,18,19,20);
InChIKeyYGFPSTUTMYZGOR-UHFFFAOYSA-N
MW345.79 g/mol
LogP2.57
Rot. Bonds15

About CID 172852478

CID 172852478 (PubChem CID 172852478) has the molecular formula C15H31MgNO4S and a molecular weight of 345.79 g/mol.

Molecular Properties

Compound NameCID 172852478
PubChem CID172852478
Molecular FormulaC15H31MgNO4S
Molecular Weight345.79 g/mol
Exact Mass345.18
IUPAC Name—
SMILESCCCCCCCCCCCC(=O)CNCCS(=O)(=O)O.[Mg]
InChIInChI=1S/C15H31NO4S.Mg/c1-2-3-4-5-6-7-8-9-10-11-15(17)14-16-12-13-21(18,19)20;/h16H,2-14H2,1H3,(H,18,19,20);
InChIKeyYGFPSTUTMYZGOR-UHFFFAOYSA-N
XLogP2.57
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-oxodecylamino)ethanesulfonic acid
CID 167430705
2-(2-oxotridecylamino)ethanesulfonate
CID 18364665
sodium 2-(2-oxotridecylamino)ethanesulfonate
CID 23688150
1-(propylamino)tetradecan-2-one
CID 116562895
2-(decylamino)ethanesulfonic acid
CID 13089902
2-[[[(Z)-octadec-9-enoyl]amino]methylamino]ethanesulfonic acid
CID 175166237
potassium 3-(2-oxononadecylamino)propanoate
CID 139910569
1-(2-methoxyethylamino)tetradecan-2-one
CID 116591607
1-(prop-2-ynylamino)undecan-2-one
CID 116589334
2-(hexanoylamino)ethanesulfonic acid
CID 2245940
2-(dodecanoylsulfanylamino)ethanesulfonic acid
CID 19975101
2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid
CID 6437033

Frequently Asked Questions

What is the IUPAC name of CID 172852478?
The IUPAC name of CID 172852478 (CID 172852478) is not available.
What is the SMILES notation for CID 172852478?
The canonical SMILES for CID 172852478 is CCCCCCCCCCCC(=O)CNCCS(=O)(=O)O.[Mg].
What is the InChIKey of CID 172852478?
The InChIKey is YGFPSTUTMYZGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO4S.Mg/c1-2-3-4-5-6-7-8-9-10-11-15(17)14-16-12-13-21(18,19)20;/h16H,2-14H2,1H3,(H,18,19,20);.
What are the key properties of CID 172852478?
CID 172852478 has a molecular weight of 345.79 g/mol, XLogP of 2.57, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172852478 is sourced from PubChem (CID 172852478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).