ethane;2-[2-[2-methoxyethyl(2-sulfoethyl)amino]ethyl-methylamino]ethanesulfonic acid

C12H30N2O7S2 — CID 145098247

IUPACethane;2-[2-[2-methoxyethyl(2-sulfoethyl)amino]ethyl-methylamino]ethanesulfonic acid
SMILESCC.COCCN(CCN(C)CCS(=O)(=O)O)CCS(=O)(=O)O
InChIInChI=1S/C10H24N2O7S2.C2H6/c1-11(6-9-20(13,14)15)3-4-12(5-8-19-2)7-10-21(16,17)18;1-2/h3-10H2,1-2H3,(H,13,14,15)(H,16,17,18);1-2H3
InChIKeyPBUXSDDYQDRWMT-UHFFFAOYSA-N
MW378.51 g/mol
LogP-0.33
Rot. Bonds12

About ethane;2-[2-[2-methoxyethyl(2-sulfoethyl)amino]ethyl-methylamino]ethanesulfonic acid

ethane;2-[2-[2-methoxyethyl(2-sulfoethyl)amino]ethyl-methylamino]ethanesulfonic acid (PubChem CID 145098247) has the molecular formula C12H30N2O7S2 and a molecular weight of 378.51 g/mol. Its IUPAC name is ethane;2-[2-[2-methoxyethyl(2-sulfoethyl)amino]ethyl-methylamino]ethanesulfonic acid.

Molecular Properties

Compound Nameethane;2-[2-[2-methoxyethyl(2-sulfoethyl)amino]ethyl-methylamino]ethanesulfonic acid
PubChem CID145098247
Molecular FormulaC12H30N2O7S2
Molecular Weight378.51 g/mol
Exact Mass378.15
IUPAC Nameethane;2-[2-[2-methoxyethyl(2-sulfoethyl)amino]ethyl-methylamino]ethanesulfonic acid
SMILESCC.COCCN(CCN(C)CCS(=O)(=O)O)CCS(=O)(=O)O
InChIInChI=1S/C10H24N2O7S2.C2H6/c1-11(6-9-20(13,14)15)3-4-12(5-8-19-2)7-10-21(16,17)18;1-2/h3-10H2,1-2H3,(H,13,14,15)(H,16,17,18);1-2H3
InChIKeyPBUXSDDYQDRWMT-UHFFFAOYSA-N
XLogP-0.33
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-[2-[methyl(propyl)amino]ethyl]amino]ethanesulfonic acid
CID 89384539
methanesulfonic acid;2-methoxy-N,N-dimethylethanamine
CID 174574685
N-(2-chloroethyl)-2-methoxy-N-(2-propylsulfonylethyl)ethanamine
CID 106731287
ethane;N-ethyl-N'-(2-methoxyethyl)-N,N'-dimethylethane-1,2-diamine
CID 143417410
2-methoxyethyl(sulfo)sulfamic acid
CID 15889416
N-(2-bromoethyl)-2-methoxy-N-(2-propan-2-ylsulfonylethyl)ethanamine
CID 106731282
N-[2-[2-methoxyethyl(methyl)amino]ethyl]methanesulfonamide
CID 63714040
3-[2-(dimethylamino)ethyl-(2-methoxyethyl)amino]propanoic acid
CID 82330232
N'-hydroxy-3-[2-methoxyethyl(2-methylsulfonylethyl)amino]propanimidamide
CID 76993993
2-acetyloxyethyl 3-[bis(2-methoxyethyl)amino]propanoate
CID 23544922
3-[methyl(3-trimethoxysilylpropyl)amino]propane-1-sulfonic acid
CID 46830547
N-[2-[bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]ethyl-(2-methoxyethyl)amino]ethyl]amino]ethyl]-N',N'-bis[2-[2-[bis(2-methoxyethyl)amino]ethyl-(2-methoxyethyl)amino]ethyl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]ethyl]amino]ethyl-(2-methoxyethyl)amino]ethyl]amino]ethyl]ethane-1,2-diamine
CID 140767739

Frequently Asked Questions

What is the IUPAC name of ethane;2-[2-[2-methoxyethyl(2-sulfoethyl)amino]ethyl-methylamino]ethanesulfonic acid?
The IUPAC name of ethane;2-[2-[2-methoxyethyl(2-sulfoethyl)amino]ethyl-methylamino]ethanesulfonic acid (CID 145098247) is ethane;2-[2-[2-methoxyethyl(2-sulfoethyl)amino]ethyl-methylamino]ethanesulfonic acid.
What is the SMILES notation for ethane;2-[2-[2-methoxyethyl(2-sulfoethyl)amino]ethyl-methylamino]ethanesulfonic acid?
The canonical SMILES for ethane;2-[2-[2-methoxyethyl(2-sulfoethyl)amino]ethyl-methylamino]ethanesulfonic acid is CC.COCCN(CCN(C)CCS(=O)(=O)O)CCS(=O)(=O)O.
What is the InChIKey of ethane;2-[2-[2-methoxyethyl(2-sulfoethyl)amino]ethyl-methylamino]ethanesulfonic acid?
The InChIKey is PBUXSDDYQDRWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H24N2O7S2.C2H6/c1-11(6-9-20(13,14)15)3-4-12(5-8-19-2)7-10-21(16,17)18;1-2/h3-10H2,1-2H3,(H,13,14,15)(H,16,17,18);1-2H3.
What are the key properties of ethane;2-[2-[2-methoxyethyl(2-sulfoethyl)amino]ethyl-methylamino]ethanesulfonic acid?
ethane;2-[2-[2-methoxyethyl(2-sulfoethyl)amino]ethyl-methylamino]ethanesulfonic acid has a molecular weight of 378.51 g/mol, XLogP of -0.33, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[2-[2-methoxyethyl(2-sulfoethyl)amino]ethyl-methylamino]ethanesulfonic acid is sourced from PubChem (CID 145098247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).