N-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine chloride

C11H24ClN2O2S- — CID 53314668

IUPACN-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine chloride
SMILESCCN(CC)CCCNC1CCS(=O)(=O)C1.[Cl-]
InChIInChI=1S/C11H24N2O2S.ClH/c1-3-13(4-2)8-5-7-12-11-6-9-16(14,15)10-11;/h11-12H,3-10H2,1-2H3;1H/p-1
InChIKeyOVJQOTKFELZNEN-UHFFFAOYSA-M
MW283.84 g/mol
LogP-2.50
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine chloride

N-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine chloride (PubChem CID 53314668) has the molecular formula C11H24ClN2O2S- and a molecular weight of 283.84 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine chloride.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine chloride
PubChem CID53314668
Molecular FormulaC11H24ClN2O2S-
Molecular Weight283.84 g/mol
Exact Mass283.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine chloride
SMILESCCN(CC)CCCNC1CCS(=O)(=O)C1.[Cl-]
InChIInChI=1S/C11H24N2O2S.ClH/c1-3-13(4-2)8-5-7-12-11-6-9-16(14,15)10-11;/h11-12H,3-10H2,1-2H3;1H/p-1
InChIKeyOVJQOTKFELZNEN-UHFFFAOYSA-M
XLogP-2.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.84
LogP ≤ 5-2.50
H-Bond Donors ≤ 51
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-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine chloride?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine chloride (CID 53314668) is N-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine chloride.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine chloride?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine chloride is CCN(CC)CCCNC1CCS(=O)(=O)C1.[Cl-].
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine chloride?
The InChIKey is OVJQOTKFELZNEN-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H24N2O2S.ClH/c1-3-13(4-2)8-5-7-12-11-6-9-16(14,15)10-11;/h11-12H,3-10H2,1-2H3;1H/p-1.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine chloride?
N-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine chloride has a molecular weight of 283.84 g/mol, XLogP of -2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine chloride is sourced from PubChem (CID 53314668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).