butane-1,4-diamine;methanesulfonic acid

C5H16N2O3S — CID 160759082

IUPACbutane-1,4-diamine;methanesulfonic acid
SMILESCS(=O)(=O)O.NCCCCN
InChIInChI=1S/C4H12N2.CH4O3S/c5-3-1-2-4-6;1-5(2,3)4/h1-6H2;1H3,(H,2,3,4)
InChIKeyRXUXJQNCABQZLV-UHFFFAOYSA-N
MW184.26 g/mol
LogP-0.81
Rot. Bonds3

About butane-1,4-diamine;methanesulfonic acid

butane-1,4-diamine;methanesulfonic acid (PubChem CID 160759082) has the molecular formula C5H16N2O3S and a molecular weight of 184.26 g/mol. Its IUPAC name is butane-1,4-diamine;methanesulfonic acid.

Molecular Properties

Compound Namebutane-1,4-diamine;methanesulfonic acid
PubChem CID160759082
Molecular FormulaC5H16N2O3S
Molecular Weight184.26 g/mol
Exact Mass184.09
IUPAC Namebutane-1,4-diamine;methanesulfonic acid
SMILESCS(=O)(=O)O.NCCCCN
InChIInChI=1S/C4H12N2.CH4O3S/c5-3-1-2-4-6;1-5(2,3)4/h1-6H2;1H3,(H,2,3,4)
InChIKeyRXUXJQNCABQZLV-UHFFFAOYSA-N
XLogP-0.81
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane-1,2-diamine;methanesulfonic acid
CID 161046577
bis(nonan-1-amine);sulfuric acid
CID 3055201
N'-(3-aminopropyl)butane-1,4-diamine;sulfuric acid
CID 157082496
N-(6-aminohexyl)-2-methylsulfonylacetamide
CID 107843916
azane;dodecan-1-amine;sulfuric acid
CID 173110292
5-amino-N-methylsulfonylpentanamide
CID 103287281
4-aminobutane-1-sulfonic acid;butane
CID 172845680
9-methylsulfonylnonan-1-amine
CID 101417644
methyl hydrogen sulfate;pentan-1-amine
CID 173267345
sodium;4-aminobutane-1-sulfonic acid;hydride
CID 173095969
N-(3-aminopropyl)methanesulfonamide
CID 18350602
3-[dihydroxy(methyl)-λ4-sulfanyl]propan-1-amine
CID 143992140

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diamine;methanesulfonic acid?
The IUPAC name of butane-1,4-diamine;methanesulfonic acid (CID 160759082) is butane-1,4-diamine;methanesulfonic acid.
What is the SMILES notation for butane-1,4-diamine;methanesulfonic acid?
The canonical SMILES for butane-1,4-diamine;methanesulfonic acid is CS(=O)(=O)O.NCCCCN.
What is the InChIKey of butane-1,4-diamine;methanesulfonic acid?
The InChIKey is RXUXJQNCABQZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2.CH4O3S/c5-3-1-2-4-6;1-5(2,3)4/h1-6H2;1H3,(H,2,3,4).
What are the key properties of butane-1,4-diamine;methanesulfonic acid?
butane-1,4-diamine;methanesulfonic acid has a molecular weight of 184.26 g/mol, XLogP of -0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diamine;methanesulfonic acid is sourced from PubChem (CID 160759082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).