[2-(1-carboxypentylamino)-2-oxoethyl]-dimethylsulfanium bromide

C10H20BrNO3S — CID 118713947

IUPAC[2-(1-carboxypentylamino)-2-oxoethyl]-dimethylsulfanium bromide
SMILESCCCCC(NC(=O)C[S+](C)C)C(=O)O.[Br-]
InChIInChI=1S/C10H19NO3S.BrH/c1-4-5-6-8(10(13)14)11-9(12)7-15(2)3;/h8H,4-7H2,1-3H3,(H-,11,12,13,14);1H
InChIKeyGJQLWPWHCNNBSF-UHFFFAOYSA-N
MW314.25 g/mol
LogP-2.37
Rot. Bonds7

About [2-(1-carboxypentylamino)-2-oxoethyl]-dimethylsulfanium bromide

[2-(1-carboxypentylamino)-2-oxoethyl]-dimethylsulfanium bromide (PubChem CID 118713947) has the molecular formula C10H20BrNO3S and a molecular weight of 314.25 g/mol. Its IUPAC name is [2-(1-carboxypentylamino)-2-oxoethyl]-dimethylsulfanium bromide.

Molecular Properties

Compound Name[2-(1-carboxypentylamino)-2-oxoethyl]-dimethylsulfanium bromide
PubChem CID118713947
Molecular FormulaC10H20BrNO3S
Molecular Weight314.25 g/mol
Exact Mass313.03
IUPAC Name[2-(1-carboxypentylamino)-2-oxoethyl]-dimethylsulfanium bromide
SMILESCCCCC(NC(=O)C[S+](C)C)C(=O)O.[Br-]
InChIInChI=1S/C10H19NO3S.BrH/c1-4-5-6-8(10(13)14)11-9(12)7-15(2)3;/h8H,4-7H2,1-3H3,(H-,11,12,13,14);1H
InChIKeyGJQLWPWHCNNBSF-UHFFFAOYSA-N
XLogP-2.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 5-2.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(1-carboxypentylamino)-2-oxoethyl]-dimethylsulfanium bromide?
The IUPAC name of [2-(1-carboxypentylamino)-2-oxoethyl]-dimethylsulfanium bromide (CID 118713947) is [2-(1-carboxypentylamino)-2-oxoethyl]-dimethylsulfanium bromide.
What is the SMILES notation for [2-(1-carboxypentylamino)-2-oxoethyl]-dimethylsulfanium bromide?
The canonical SMILES for [2-(1-carboxypentylamino)-2-oxoethyl]-dimethylsulfanium bromide is CCCCC(NC(=O)C[S+](C)C)C(=O)O.[Br-].
What is the InChIKey of [2-(1-carboxypentylamino)-2-oxoethyl]-dimethylsulfanium bromide?
The InChIKey is GJQLWPWHCNNBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S.BrH/c1-4-5-6-8(10(13)14)11-9(12)7-15(2)3;/h8H,4-7H2,1-3H3,(H-,11,12,13,14);1H.
What are the key properties of [2-(1-carboxypentylamino)-2-oxoethyl]-dimethylsulfanium bromide?
[2-(1-carboxypentylamino)-2-oxoethyl]-dimethylsulfanium bromide has a molecular weight of 314.25 g/mol, XLogP of -2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-carboxypentylamino)-2-oxoethyl]-dimethylsulfanium bromide is sourced from PubChem (CID 118713947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).