propane-1,3-diamine;propane-1-sulfonic acid

C6H18N2O3S — CID 88791718

IUPACpropane-1,3-diamine;propane-1-sulfonic acid
SMILESCCCS(=O)(=O)O.NCCCN
InChIInChI=1S/C3H10N2.C3H8O3S/c4-2-1-3-5;1-2-3-7(4,5)6/h1-5H2;2-3H2,1H3,(H,4,5,6)
InChIKeyUDDYEPVCSRKOTJ-UHFFFAOYSA-N
MW198.29 g/mol
LogP-0.42
Rot. Bonds4

About propane-1,3-diamine;propane-1-sulfonic acid

propane-1,3-diamine;propane-1-sulfonic acid (PubChem CID 88791718) has the molecular formula C6H18N2O3S and a molecular weight of 198.29 g/mol. Its IUPAC name is propane-1,3-diamine;propane-1-sulfonic acid.

Molecular Properties

Compound Namepropane-1,3-diamine;propane-1-sulfonic acid
PubChem CID88791718
Molecular FormulaC6H18N2O3S
Molecular Weight198.29 g/mol
Exact Mass198.10
IUPAC Namepropane-1,3-diamine;propane-1-sulfonic acid
SMILESCCCS(=O)(=O)O.NCCCN
InChIInChI=1S/C3H10N2.C3H8O3S/c4-2-1-3-5;1-2-3-7(4,5)6/h1-5H2;2-3H2,1H3,(H,4,5,6)
InChIKeyUDDYEPVCSRKOTJ-UHFFFAOYSA-N
XLogP-0.42
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 121393600
CID 121393600
ethane;pentakis(propane-1-sulfonic acid)
CID 158893831
methanesulfonic acid;propane-1-sulfonic acid
CID 87924907
propane-1-sulfonic acid;prop-2-yn-1-amine
CID 174672396
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CID 175014002
potassium;3-aminopropane-1-sulfonic acid;chloride
CID 172840895
strontium;3-aminopropane-1-sulfonic acid;hydride
CID 174544625
1-aminohexan-2-ol;propane-1-sulfonic acid
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CID 174855112

Frequently Asked Questions

What is the IUPAC name of propane-1,3-diamine;propane-1-sulfonic acid?
The IUPAC name of propane-1,3-diamine;propane-1-sulfonic acid (CID 88791718) is propane-1,3-diamine;propane-1-sulfonic acid.
What is the SMILES notation for propane-1,3-diamine;propane-1-sulfonic acid?
The canonical SMILES for propane-1,3-diamine;propane-1-sulfonic acid is CCCS(=O)(=O)O.NCCCN.
What is the InChIKey of propane-1,3-diamine;propane-1-sulfonic acid?
The InChIKey is UDDYEPVCSRKOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H10N2.C3H8O3S/c4-2-1-3-5;1-2-3-7(4,5)6/h1-5H2;2-3H2,1H3,(H,4,5,6).
What are the key properties of propane-1,3-diamine;propane-1-sulfonic acid?
propane-1,3-diamine;propane-1-sulfonic acid has a molecular weight of 198.29 g/mol, XLogP of -0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,3-diamine;propane-1-sulfonic acid is sourced from PubChem (CID 88791718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).