5-aminopentyl 2-(ethylsulfanylamino)acetate;dihydrochloride

C9H22Cl2N2O2S — CID 23187614

IUPAC5-aminopentyl 2-(ethylsulfanylamino)acetate;dihydrochloride
SMILESCCSNCC(=O)OCCCCCN.Cl.Cl
InChIInChI=1S/C9H20N2O2S.2ClH/c1-2-14-11-8-9(12)13-7-5-3-4-6-10;;/h11H,2-8,10H2,1H3;2*1H
InChIKeyZHEXXNNAGRVBRG-UHFFFAOYSA-N
MW293.26 g/mol
LogP1.76
Rot. Bonds9

About 5-aminopentyl 2-(ethylsulfanylamino)acetate;dihydrochloride

5-aminopentyl 2-(ethylsulfanylamino)acetate;dihydrochloride (PubChem CID 23187614) has the molecular formula C9H22Cl2N2O2S and a molecular weight of 293.26 g/mol. Its IUPAC name is 5-aminopentyl 2-(ethylsulfanylamino)acetate;dihydrochloride.

Molecular Properties

Compound Name5-aminopentyl 2-(ethylsulfanylamino)acetate;dihydrochloride
PubChem CID23187614
Molecular FormulaC9H22Cl2N2O2S
Molecular Weight293.26 g/mol
Exact Mass292.08
IUPAC Name5-aminopentyl 2-(ethylsulfanylamino)acetate;dihydrochloride
SMILESCCSNCC(=O)OCCCCCN.Cl.Cl
InChIInChI=1S/C9H20N2O2S.2ClH/c1-2-14-11-8-9(12)13-7-5-3-4-6-10;;/h11H,2-8,10H2,1H3;2*1H
InChIKeyZHEXXNNAGRVBRG-UHFFFAOYSA-N
XLogP1.76
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-aminoethyl 2-(ethylsulfanylamino)acetate;dihydrochloride
CID 23187581
2-(2-aminoethoxy)ethyl 2-(ethylsulfanylamino)acetate;dihydrochloride
CID 23187663
6-aminohexyl butanoate
CID 15683407
pentyl 7-aminoheptanoate
CID 61304511
4-aminobutyl octadecanoate
CID 57169146
4-aminobutyl decanoate
CID 57039982
3-aminopropyl propanoate;hydrochloride
CID 91621397
methyl 11-aminoundecanoate;hydrochloride
CID 12720706
dodecyl 4-aminobutanoate
CID 71385737
butyl 7-aminoheptanoate
CID 20502898
octyl 3-aminopropanoate;hydrochloride
CID 173393352
2-(2-aminoethoxy)ethyl 2-(methylsulfanylamino)acetate
CID 23187593

Frequently Asked Questions

What is the IUPAC name of 5-aminopentyl 2-(ethylsulfanylamino)acetate;dihydrochloride?
The IUPAC name of 5-aminopentyl 2-(ethylsulfanylamino)acetate;dihydrochloride (CID 23187614) is 5-aminopentyl 2-(ethylsulfanylamino)acetate;dihydrochloride.
What is the SMILES notation for 5-aminopentyl 2-(ethylsulfanylamino)acetate;dihydrochloride?
The canonical SMILES for 5-aminopentyl 2-(ethylsulfanylamino)acetate;dihydrochloride is CCSNCC(=O)OCCCCCN.Cl.Cl.
What is the InChIKey of 5-aminopentyl 2-(ethylsulfanylamino)acetate;dihydrochloride?
The InChIKey is ZHEXXNNAGRVBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2S.2ClH/c1-2-14-11-8-9(12)13-7-5-3-4-6-10;;/h11H,2-8,10H2,1H3;2*1H.
What are the key properties of 5-aminopentyl 2-(ethylsulfanylamino)acetate;dihydrochloride?
5-aminopentyl 2-(ethylsulfanylamino)acetate;dihydrochloride has a molecular weight of 293.26 g/mol, XLogP of 1.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminopentyl 2-(ethylsulfanylamino)acetate;dihydrochloride is sourced from PubChem (CID 23187614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).