2-(2-acetamidoethylsulfanyl)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]acetamide;hydrochloride

C16H36ClN5O2S — CID 118721823

IUPAC2-(2-acetamidoethylsulfanyl)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]acetamide;hydrochloride
SMILESCC(=O)NCCSCC(=O)NCCCNCCCCNCCCN.Cl
InChIInChI=1S/C16H35N5O2S.ClH/c1-15(22)20-12-13-24-14-16(23)21-11-5-10-19-8-3-2-7-18-9-4-6-17;/h18-19H,2-14,17H2,1H3,(H,20,22)(H,21,23);1H
InChIKeyAUIBUNVXWUNWKV-UHFFFAOYSA-N
MW398.02 g/mol
LogP0.09
Rot. Bonds17

About 2-(2-acetamidoethylsulfanyl)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]acetamide;hydrochloride

2-(2-acetamidoethylsulfanyl)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]acetamide;hydrochloride (PubChem CID 118721823) has the molecular formula C16H36ClN5O2S and a molecular weight of 398.02 g/mol. Its IUPAC name is 2-(2-acetamidoethylsulfanyl)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-(2-acetamidoethylsulfanyl)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]acetamide;hydrochloride
PubChem CID118721823
Molecular FormulaC16H36ClN5O2S
Molecular Weight398.02 g/mol
Exact Mass397.23
IUPAC Name2-(2-acetamidoethylsulfanyl)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]acetamide;hydrochloride
SMILESCC(=O)NCCSCC(=O)NCCCNCCCCNCCCN.Cl
InChIInChI=1S/C16H35N5O2S.ClH/c1-15(22)20-12-13-24-14-16(23)21-11-5-10-19-8-3-2-7-18-9-4-6-17;/h18-19H,2-14,17H2,1H3,(H,20,22)(H,21,23);1H
InChIKeyAUIBUNVXWUNWKV-UHFFFAOYSA-N
XLogP0.09
TPSA108.28 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.02
LogP ≤ 50.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetamidoethylsulfanyl)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]acetamide;hydrochloride?
The IUPAC name of 2-(2-acetamidoethylsulfanyl)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]acetamide;hydrochloride (CID 118721823) is 2-(2-acetamidoethylsulfanyl)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]acetamide;hydrochloride.
What is the SMILES notation for 2-(2-acetamidoethylsulfanyl)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]acetamide;hydrochloride?
The canonical SMILES for 2-(2-acetamidoethylsulfanyl)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]acetamide;hydrochloride is CC(=O)NCCSCC(=O)NCCCNCCCCNCCCN.Cl.
What is the InChIKey of 2-(2-acetamidoethylsulfanyl)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]acetamide;hydrochloride?
The InChIKey is AUIBUNVXWUNWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N5O2S.ClH/c1-15(22)20-12-13-24-14-16(23)21-11-5-10-19-8-3-2-7-18-9-4-6-17;/h18-19H,2-14,17H2,1H3,(H,20,22)(H,21,23);1H.
What are the key properties of 2-(2-acetamidoethylsulfanyl)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]acetamide;hydrochloride?
2-(2-acetamidoethylsulfanyl)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]acetamide;hydrochloride has a molecular weight of 398.02 g/mol, XLogP of 0.09, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetamidoethylsulfanyl)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]acetamide;hydrochloride is sourced from PubChem (CID 118721823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).