2-(dimethylamino)ethanesulfonic acid;pentan-1-amine

C9H24N2O3S — CID 174855112

IUPAC2-(dimethylamino)ethanesulfonic acid;pentan-1-amine
SMILESCCCCCN.CN(C)CCS(=O)(=O)O
InChIInChI=1S/C5H13N.C4H11NO3S/c1-2-3-4-5-6;1-5(2)3-4-9(6,7)8/h2-6H2,1H3;3-4H2,1-2H3,(H,6,7,8)
InChIKeyNWPAIMIZNZKUSW-UHFFFAOYSA-N
MW240.37 g/mol
LogP0.57
Rot. Bonds6

About 2-(dimethylamino)ethanesulfonic acid;pentan-1-amine

2-(dimethylamino)ethanesulfonic acid;pentan-1-amine (PubChem CID 174855112) has the molecular formula C9H24N2O3S and a molecular weight of 240.37 g/mol. Its IUPAC name is 2-(dimethylamino)ethanesulfonic acid;pentan-1-amine.

Molecular Properties

Compound Name2-(dimethylamino)ethanesulfonic acid;pentan-1-amine
PubChem CID174855112
Molecular FormulaC9H24N2O3S
Molecular Weight240.37 g/mol
Exact Mass240.15
IUPAC Name2-(dimethylamino)ethanesulfonic acid;pentan-1-amine
SMILESCCCCCN.CN(C)CCS(=O)(=O)O
InChIInChI=1S/C5H13N.C4H11NO3S/c1-2-3-4-5-6;1-5(2)3-4-9(6,7)8/h2-6H2,1H3;3-4H2,1-2H3,(H,6,7,8)
InChIKeyNWPAIMIZNZKUSW-UHFFFAOYSA-N
XLogP0.57
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 50.57
H-Bond Donors ≤ 52
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

butan-1-amine;butane-1-sulfonic acid
CID 159596824
4-aminobutane-1-sulfonic acid;butane
CID 172845680
bis(nonan-1-amine);sulfuric acid
CID 3055201
N,N-diethylethanamine;2-(dimethylamino)ethanesulfonic acid
CID 175940387
butan-1-amine;N,N-dimethylmethanamine;sulfuric acid
CID 174720864
propane-1,3-diamine;propane-1-sulfonic acid
CID 88791718
azane;dodecan-1-amine;sulfuric acid
CID 173110292
bis(N,N-dimethylnonadecan-1-amine);sulfuric acid
CID 175167546
N,N-dimethylpropan-1-amine;propane-1-sulfonic acid
CID 173037314
azane;2-(dimethylamino)ethanesulfonic acid;docosanoic acid;prop-2-enamide
CID 175925693
3-[methyl(pentyl)amino]propane-1-sulfonic acid
CID 90277670
N',N'-dimethylpropane-1,3-diamine;docosane
CID 174425037

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethanesulfonic acid;pentan-1-amine?
The IUPAC name of 2-(dimethylamino)ethanesulfonic acid;pentan-1-amine (CID 174855112) is 2-(dimethylamino)ethanesulfonic acid;pentan-1-amine.
What is the SMILES notation for 2-(dimethylamino)ethanesulfonic acid;pentan-1-amine?
The canonical SMILES for 2-(dimethylamino)ethanesulfonic acid;pentan-1-amine is CCCCCN.CN(C)CCS(=O)(=O)O.
What is the InChIKey of 2-(dimethylamino)ethanesulfonic acid;pentan-1-amine?
The InChIKey is NWPAIMIZNZKUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N.C4H11NO3S/c1-2-3-4-5-6;1-5(2)3-4-9(6,7)8/h2-6H2,1H3;3-4H2,1-2H3,(H,6,7,8).
What are the key properties of 2-(dimethylamino)ethanesulfonic acid;pentan-1-amine?
2-(dimethylamino)ethanesulfonic acid;pentan-1-amine has a molecular weight of 240.37 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethanesulfonic acid;pentan-1-amine is sourced from PubChem (CID 174855112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).