2-[methyl-[2-[methyl(propyl)amino]ethyl]amino]ethanesulfonic acid

C9H22N2O3S — CID 89384539

IUPAC2-[methyl-[2-[methyl(propyl)amino]ethyl]amino]ethanesulfonic acid
SMILESCCCN(C)CCN(C)CCS(=O)(=O)O
InChIInChI=1S/C9H22N2O3S/c1-4-5-10(2)6-7-11(3)8-9-15(12,13)14/h4-9H2,1-3H3,(H,12,13,14)
InChIKeyCTRSGECMRQCVGF-UHFFFAOYSA-N
MW238.35 g/mol
LogP0.15
Rot. Bonds8

About 2-[methyl-[2-[methyl(propyl)amino]ethyl]amino]ethanesulfonic acid

2-[methyl-[2-[methyl(propyl)amino]ethyl]amino]ethanesulfonic acid (PubChem CID 89384539) has the molecular formula C9H22N2O3S and a molecular weight of 238.35 g/mol. Its IUPAC name is 2-[methyl-[2-[methyl(propyl)amino]ethyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[methyl-[2-[methyl(propyl)amino]ethyl]amino]ethanesulfonic acid
PubChem CID89384539
Molecular FormulaC9H22N2O3S
Molecular Weight238.35 g/mol
Exact Mass238.14
IUPAC Name2-[methyl-[2-[methyl(propyl)amino]ethyl]amino]ethanesulfonic acid
SMILESCCCN(C)CCN(C)CCS(=O)(=O)O
InChIInChI=1S/C9H22N2O3S/c1-4-5-10(2)6-7-11(3)8-9-15(12,13)14/h4-9H2,1-3H3,(H,12,13,14)
InChIKeyCTRSGECMRQCVGF-UHFFFAOYSA-N
XLogP0.15
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[ethylsulfonyl(methyl)amino]ethanesulfonic acid
CID 175207479
N,N-dimethylpropan-1-amine;propane-1-sulfonic acid
CID 173037314
3-[methyl(pentyl)amino]propane-1-sulfonic acid
CID 90277670
N,N'-dimethyl-N'-[2-[methyl(propyl)amino]ethyl]-N-propylethane-1,2-diamine
CID 162082787
3-[methyl(octyl)amino]propane-1-sulfonic acid
CID 87820222
CID 170843362
CID 170843362
ethane;2-[2-[2-methoxyethyl(2-sulfoethyl)amino]ethyl-methylamino]ethanesulfonic acid
CID 145098247
potassium;hydride;2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid
CID 173121917
N,N-diethylethanamine;2-(dimethylamino)ethanesulfonic acid
CID 175940387
2-[2-hydroxyhexadecyl(methyl)amino]ethanesulfonic acid
CID 57278408
sodium 2-[methyl(oxido)amino]ethanesulfonic acid
CID 175275747
4-[ethyl(methyl)amino]butane-1-sulfonic acid
CID 54170447

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-[methyl(propyl)amino]ethyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[methyl-[2-[methyl(propyl)amino]ethyl]amino]ethanesulfonic acid (CID 89384539) is 2-[methyl-[2-[methyl(propyl)amino]ethyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[methyl-[2-[methyl(propyl)amino]ethyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[methyl-[2-[methyl(propyl)amino]ethyl]amino]ethanesulfonic acid is CCCN(C)CCN(C)CCS(=O)(=O)O.
What is the InChIKey of 2-[methyl-[2-[methyl(propyl)amino]ethyl]amino]ethanesulfonic acid?
The InChIKey is CTRSGECMRQCVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2O3S/c1-4-5-10(2)6-7-11(3)8-9-15(12,13)14/h4-9H2,1-3H3,(H,12,13,14).
What are the key properties of 2-[methyl-[2-[methyl(propyl)amino]ethyl]amino]ethanesulfonic acid?
2-[methyl-[2-[methyl(propyl)amino]ethyl]amino]ethanesulfonic acid has a molecular weight of 238.35 g/mol, XLogP of 0.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-[methyl(propyl)amino]ethyl]amino]ethanesulfonic acid is sourced from PubChem (CID 89384539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).