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

C16H34N2O3S — CID 142844332

IUPAC2-[[12-(ethylamino)-12-oxododecyl]amino]ethanesulfinic acid
SMILESCCNC(=O)CCCCCCCCCCCNCCS(=O)O
InChIInChI=1S/C16H34N2O3S/c1-2-18-16(19)12-10-8-6-4-3-5-7-9-11-13-17-14-15-22(20)21/h17H,2-15H2,1H3,(H,18,19)(H,20,21)
InChIKeyHDFTYWOHEKYTSA-UHFFFAOYSA-N
MW334.53 g/mol
LogP2.83
Rot. Bonds16

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

2-[[12-(ethylamino)-12-oxododecyl]amino]ethanesulfinic acid (PubChem CID 142844332) has the molecular formula C16H34N2O3S and a molecular weight of 334.53 g/mol. Its IUPAC name is 2-[[12-(ethylamino)-12-oxododecyl]amino]ethanesulfinic acid.

Molecular Properties

Compound Name2-[[12-(ethylamino)-12-oxododecyl]amino]ethanesulfinic acid
PubChem CID142844332
Molecular FormulaC16H34N2O3S
Molecular Weight334.53 g/mol
Exact Mass334.23
IUPAC Name2-[[12-(ethylamino)-12-oxododecyl]amino]ethanesulfinic acid
SMILESCCNC(=O)CCCCCCCCCCCNCCS(=O)O
InChIInChI=1S/C16H34N2O3S/c1-2-18-16(19)12-10-8-6-4-3-5-7-9-11-13-17-14-15-22(20)21/h17H,2-15H2,1H3,(H,18,19)(H,20,21)
InChIKeyHDFTYWOHEKYTSA-UHFFFAOYSA-N
XLogP2.83
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N'-diethylnonanediamide
CID 89048639
2-[[12-(ethylamino)-12-oxododecyl]amino]ethanesulfonic acid
CID 58800969
N-ethyl-3-(6-hydroxyhexylamino)propanamide
CID 107703596
N-ethylhexadecanamide
CID 18377756
N-ethyltridecanamide
CID 23297417
5-acetamido-N-ethylpentanamide
CID 145189248
N'-ethylnonanediamide
CID 18377762
20-(ethylamino)-20-oxoicosanoic acid
CID 59533791
N'-ethyldodecanediamide
CID 175230920
N-[3-[3-[4-[3-(5-oxotridecylamino)propylamino]butylamino]propylamino]propyl]nonanamide
CID 24992297
N-dodecyl-6-(2-hydroxyethylamino)hexanamide
CID 58105463
N-(5-oxooctyl)-7-(propylamino)heptanamide
CID 59091179

Frequently Asked Questions

What is the IUPAC name of 2-[[12-(ethylamino)-12-oxododecyl]amino]ethanesulfinic acid?
The IUPAC name of 2-[[12-(ethylamino)-12-oxododecyl]amino]ethanesulfinic acid (CID 142844332) is 2-[[12-(ethylamino)-12-oxododecyl]amino]ethanesulfinic acid.
What is the SMILES notation for 2-[[12-(ethylamino)-12-oxododecyl]amino]ethanesulfinic acid?
The canonical SMILES for 2-[[12-(ethylamino)-12-oxododecyl]amino]ethanesulfinic acid is CCNC(=O)CCCCCCCCCCCNCCS(=O)O.
What is the InChIKey of 2-[[12-(ethylamino)-12-oxododecyl]amino]ethanesulfinic acid?
The InChIKey is HDFTYWOHEKYTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2O3S/c1-2-18-16(19)12-10-8-6-4-3-5-7-9-11-13-17-14-15-22(20)21/h17H,2-15H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[12-(ethylamino)-12-oxododecyl]amino]ethanesulfinic acid?
2-[[12-(ethylamino)-12-oxododecyl]amino]ethanesulfinic acid has a molecular weight of 334.53 g/mol, XLogP of 2.83, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[12-(ethylamino)-12-oxododecyl]amino]ethanesulfinic acid is sourced from PubChem (CID 142844332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).