N'-(5-methylsulfonylpentyl)propane-1,3-diamine;dihydrochloride

C9H24Cl2N2O2S — CID 71726583

IUPACN'-(5-methylsulfonylpentyl)propane-1,3-diamine;dihydrochloride
SMILESCS(=O)(=O)CCCCCNCCCN.Cl.Cl
InChIInChI=1S/C9H22N2O2S.2ClH/c1-14(12,13)9-4-2-3-7-11-8-5-6-10;;/h11H,2-10H2,1H3;2*1H
InChIKeyYABGXEXIXWDOQO-UHFFFAOYSA-N
MW295.28 g/mol
LogP0.98
Rot. Bonds9

About N'-(5-methylsulfonylpentyl)propane-1,3-diamine;dihydrochloride

N'-(5-methylsulfonylpentyl)propane-1,3-diamine;dihydrochloride (PubChem CID 71726583) has the molecular formula C9H24Cl2N2O2S and a molecular weight of 295.28 g/mol. Its IUPAC name is N'-(5-methylsulfonylpentyl)propane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-(5-methylsulfonylpentyl)propane-1,3-diamine;dihydrochloride
PubChem CID71726583
Molecular FormulaC9H24Cl2N2O2S
Molecular Weight295.28 g/mol
Exact Mass294.09
IUPAC NameN'-(5-methylsulfonylpentyl)propane-1,3-diamine;dihydrochloride
SMILESCS(=O)(=O)CCCCCNCCCN.Cl.Cl
InChIInChI=1S/C9H22N2O2S.2ClH/c1-14(12,13)9-4-2-3-7-11-8-5-6-10;;/h11H,2-10H2,1H3;2*1H
InChIKeyYABGXEXIXWDOQO-UHFFFAOYSA-N
XLogP0.98
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N'-(5-methylsulfonylpentyl)propane-1,3-diamine;dihydrochloride?
The IUPAC name of N'-(5-methylsulfonylpentyl)propane-1,3-diamine;dihydrochloride (CID 71726583) is N'-(5-methylsulfonylpentyl)propane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N'-(5-methylsulfonylpentyl)propane-1,3-diamine;dihydrochloride?
The canonical SMILES for N'-(5-methylsulfonylpentyl)propane-1,3-diamine;dihydrochloride is CS(=O)(=O)CCCCCNCCCN.Cl.Cl.
What is the InChIKey of N'-(5-methylsulfonylpentyl)propane-1,3-diamine;dihydrochloride?
The InChIKey is YABGXEXIXWDOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2O2S.2ClH/c1-14(12,13)9-4-2-3-7-11-8-5-6-10;;/h11H,2-10H2,1H3;2*1H.
What are the key properties of N'-(5-methylsulfonylpentyl)propane-1,3-diamine;dihydrochloride?
N'-(5-methylsulfonylpentyl)propane-1,3-diamine;dihydrochloride has a molecular weight of 295.28 g/mol, XLogP of 0.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-methylsulfonylpentyl)propane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 71726583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).