5-(2-aminoethylsulfonylsulfonyl)pentan-1-amine;dihydrochloride

C7H20Cl2N2O4S2 — CID 88753098

IUPAC5-(2-aminoethylsulfonylsulfonyl)pentan-1-amine;dihydrochloride
SMILESCl.Cl.NCCCCCS(=O)(=O)S(=O)(=O)CCN
InChIInChI=1S/C7H18N2O4S2.2ClH/c8-4-2-1-3-6-14(10,11)15(12,13)7-5-9;;/h1-9H2;2*1H
InChIKeyMDHNXEBBAGLMNC-UHFFFAOYSA-N
MW331.29 g/mol
LogP-0.34
Rot. Bonds8

About 5-(2-aminoethylsulfonylsulfonyl)pentan-1-amine;dihydrochloride

5-(2-aminoethylsulfonylsulfonyl)pentan-1-amine;dihydrochloride (PubChem CID 88753098) has the molecular formula C7H20Cl2N2O4S2 and a molecular weight of 331.29 g/mol. Its IUPAC name is 5-(2-aminoethylsulfonylsulfonyl)pentan-1-amine;dihydrochloride.

Molecular Properties

Compound Name5-(2-aminoethylsulfonylsulfonyl)pentan-1-amine;dihydrochloride
PubChem CID88753098
Molecular FormulaC7H20Cl2N2O4S2
Molecular Weight331.29 g/mol
Exact Mass330.02
IUPAC Name5-(2-aminoethylsulfonylsulfonyl)pentan-1-amine;dihydrochloride
SMILESCl.Cl.NCCCCCS(=O)(=O)S(=O)(=O)CCN
InChIInChI=1S/C7H18N2O4S2.2ClH/c8-4-2-1-3-6-14(10,11)15(12,13)7-5-9;;/h1-9H2;2*1H
InChIKeyMDHNXEBBAGLMNC-UHFFFAOYSA-N
XLogP-0.34
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethylsulfonylsulfonyl)pentan-1-amine;dihydrochloride?
The IUPAC name of 5-(2-aminoethylsulfonylsulfonyl)pentan-1-amine;dihydrochloride (CID 88753098) is 5-(2-aminoethylsulfonylsulfonyl)pentan-1-amine;dihydrochloride.
What is the SMILES notation for 5-(2-aminoethylsulfonylsulfonyl)pentan-1-amine;dihydrochloride?
The canonical SMILES for 5-(2-aminoethylsulfonylsulfonyl)pentan-1-amine;dihydrochloride is Cl.Cl.NCCCCCS(=O)(=O)S(=O)(=O)CCN.
What is the InChIKey of 5-(2-aminoethylsulfonylsulfonyl)pentan-1-amine;dihydrochloride?
The InChIKey is MDHNXEBBAGLMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N2O4S2.2ClH/c8-4-2-1-3-6-14(10,11)15(12,13)7-5-9;;/h1-9H2;2*1H.
What are the key properties of 5-(2-aminoethylsulfonylsulfonyl)pentan-1-amine;dihydrochloride?
5-(2-aminoethylsulfonylsulfonyl)pentan-1-amine;dihydrochloride has a molecular weight of 331.29 g/mol, XLogP of -0.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethylsulfonylsulfonyl)pentan-1-amine;dihydrochloride is sourced from PubChem (CID 88753098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).