2-[[12-(ethylamino)-12-oxododecyl]amino]ethanesulfonic acid

C16H34N2O4S — CID 58800969

IUPAC2-[[12-(ethylamino)-12-oxododecyl]amino]ethanesulfonic acid
SMILESCCNC(=O)CCCCCCCCCCCNCCS(=O)(=O)O
InChIInChI=1S/C16H34N2O4S/c1-2-18-16(19)12-10-8-6-4-3-5-7-9-11-13-17-14-15-23(20,21)22/h17H,2-15H2,1H3,(H,18,19)(H,20,21,22)
InChIKeyRFRDVQLLVJGTAR-UHFFFAOYSA-N
MW350.53 g/mol
LogP2.50
Rot. Bonds16

About 2-[[12-(ethylamino)-12-oxododecyl]amino]ethanesulfonic acid

2-[[12-(ethylamino)-12-oxododecyl]amino]ethanesulfonic acid (PubChem CID 58800969) has the molecular formula C16H34N2O4S and a molecular weight of 350.53 g/mol. Its IUPAC name is 2-[[12-(ethylamino)-12-oxododecyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[12-(ethylamino)-12-oxododecyl]amino]ethanesulfonic acid
PubChem CID58800969
Molecular FormulaC16H34N2O4S
Molecular Weight350.53 g/mol
Exact Mass350.22
IUPAC Name2-[[12-(ethylamino)-12-oxododecyl]amino]ethanesulfonic acid
SMILESCCNC(=O)CCCCCCCCCCCNCCS(=O)(=O)O
InChIInChI=1S/C16H34N2O4S/c1-2-18-16(19)12-10-8-6-4-3-5-7-9-11-13-17-14-15-23(20,21)22/h17H,2-15H2,1H3,(H,18,19)(H,20,21,22)
InChIKeyRFRDVQLLVJGTAR-UHFFFAOYSA-N
XLogP2.50
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 52.50
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

N,N'-diethylnonanediamide
CID 89048639
2-(hexanoylamino)ethanesulfonic acid
CID 2245940
2-[[12-(ethylamino)-12-oxododecyl]amino]ethanesulfinic acid
CID 142844332
2-(decylamino)ethanesulfonic acid
CID 13089902
2-[[[(Z)-octadec-9-enoyl]amino]methylamino]ethanesulfonic acid
CID 175166237
3-(octanoylamino)propane-1-sulfonic acid
CID 101283667
3-(icosanoylamino)propane-1-sulfonic acid
CID 101283712
4-(nonadecanoylamino)butane-1-sulfonic acid
CID 101284415
N-ethyl-3-(6-hydroxyhexylamino)propanamide
CID 107703596
2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid
CID 6437033
2-(tetracos-15-enoylamino)ethanesulfonic acid
CID 53394525
3-(hexanoylamino)propane-1-sulfonic acid
CID 122611271

Frequently Asked Questions

What is the IUPAC name of 2-[[12-(ethylamino)-12-oxododecyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[12-(ethylamino)-12-oxododecyl]amino]ethanesulfonic acid (CID 58800969) is 2-[[12-(ethylamino)-12-oxododecyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[12-(ethylamino)-12-oxododecyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[12-(ethylamino)-12-oxododecyl]amino]ethanesulfonic acid is CCNC(=O)CCCCCCCCCCCNCCS(=O)(=O)O.
What is the InChIKey of 2-[[12-(ethylamino)-12-oxododecyl]amino]ethanesulfonic acid?
The InChIKey is RFRDVQLLVJGTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2O4S/c1-2-18-16(19)12-10-8-6-4-3-5-7-9-11-13-17-14-15-23(20,21)22/h17H,2-15H2,1H3,(H,18,19)(H,20,21,22).
What are the key properties of 2-[[12-(ethylamino)-12-oxododecyl]amino]ethanesulfonic acid?
2-[[12-(ethylamino)-12-oxododecyl]amino]ethanesulfonic acid has a molecular weight of 350.53 g/mol, XLogP of 2.50, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[12-(ethylamino)-12-oxododecyl]amino]ethanesulfonic acid is sourced from PubChem (CID 58800969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).