2-[dodecyl-[6-[dodecyl(2-sulfoethyl)amino]-6-oxohexanoyl]amino]ethanesulfonic acid

C34H68N2O8S2 — CID 102003853

IUPAC2-[dodecyl-[6-[dodecyl(2-sulfoethyl)amino]-6-oxohexanoyl]amino]ethanesulfonic acid
SMILESCCCCCCCCCCCCN(CCS(=O)(=O)O)C(=O)CCCCC(=O)N(CCCCCCCCCCCC)CCS(=O)(=O)O
InChIInChI=1S/C34H68N2O8S2/c1-3-5-7-9-11-13-15-17-19-23-27-35(29-31-45(39,40)41)33(37)25-21-22-26-34(38)36(30-32-46(42,43)44)28-24-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,39,40,41)(H,42,43,44)
InChIKeyFFRCUTUHGDCMKQ-UHFFFAOYSA-N
MW697.06 g/mol
LogP7.82
Rot. Bonds33

About 2-[dodecyl-[6-[dodecyl(2-sulfoethyl)amino]-6-oxohexanoyl]amino]ethanesulfonic acid

2-[dodecyl-[6-[dodecyl(2-sulfoethyl)amino]-6-oxohexanoyl]amino]ethanesulfonic acid (PubChem CID 102003853) has the molecular formula C34H68N2O8S2 and a molecular weight of 697.06 g/mol. Its IUPAC name is 2-[dodecyl-[6-[dodecyl(2-sulfoethyl)amino]-6-oxohexanoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[dodecyl-[6-[dodecyl(2-sulfoethyl)amino]-6-oxohexanoyl]amino]ethanesulfonic acid
PubChem CID102003853
Molecular FormulaC34H68N2O8S2
Molecular Weight697.06 g/mol
Exact Mass696.44
IUPAC Name2-[dodecyl-[6-[dodecyl(2-sulfoethyl)amino]-6-oxohexanoyl]amino]ethanesulfonic acid
SMILESCCCCCCCCCCCCN(CCS(=O)(=O)O)C(=O)CCCCC(=O)N(CCCCCCCCCCCC)CCS(=O)(=O)O
InChIInChI=1S/C34H68N2O8S2/c1-3-5-7-9-11-13-15-17-19-23-27-35(29-31-45(39,40)41)33(37)25-21-22-26-34(38)36(30-32-46(42,43)44)28-24-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,39,40,41)(H,42,43,44)
InChIKeyFFRCUTUHGDCMKQ-UHFFFAOYSA-N
XLogP7.82
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.06
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-di(nonyl)octanamide
CID 533141
N,N,N',N'-tetraoctylhexanediamide
CID 18938545
N,N-dioctyltetradecanamide
CID 169083302
N-butyl-N-octyldecanamide
CID 18913402
N,N-di(undecyl)pentanamide
CID 532896
CID 172678269
CID 172678269
N,N-didecyl-8-(octylamino)octanamide
CID 172581253
N',N'-dioctylhexanediamide
CID 53437404
N,N-di(undecyl)butanamide
CID 533369
N,N-di(nonyl)butanamide
CID 533367
N,N-dipropylnonadecanamide
CID 12960009
6-bromo-N,N-dioctylhexanamide
CID 533338

Frequently Asked Questions

What is the IUPAC name of 2-[dodecyl-[6-[dodecyl(2-sulfoethyl)amino]-6-oxohexanoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[dodecyl-[6-[dodecyl(2-sulfoethyl)amino]-6-oxohexanoyl]amino]ethanesulfonic acid (CID 102003853) is 2-[dodecyl-[6-[dodecyl(2-sulfoethyl)amino]-6-oxohexanoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[dodecyl-[6-[dodecyl(2-sulfoethyl)amino]-6-oxohexanoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[dodecyl-[6-[dodecyl(2-sulfoethyl)amino]-6-oxohexanoyl]amino]ethanesulfonic acid is CCCCCCCCCCCCN(CCS(=O)(=O)O)C(=O)CCCCC(=O)N(CCCCCCCCCCCC)CCS(=O)(=O)O.
What is the InChIKey of 2-[dodecyl-[6-[dodecyl(2-sulfoethyl)amino]-6-oxohexanoyl]amino]ethanesulfonic acid?
The InChIKey is FFRCUTUHGDCMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68N2O8S2/c1-3-5-7-9-11-13-15-17-19-23-27-35(29-31-45(39,40)41)33(37)25-21-22-26-34(38)36(30-32-46(42,43)44)28-24-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,39,40,41)(H,42,43,44).
What are the key properties of 2-[dodecyl-[6-[dodecyl(2-sulfoethyl)amino]-6-oxohexanoyl]amino]ethanesulfonic acid?
2-[dodecyl-[6-[dodecyl(2-sulfoethyl)amino]-6-oxohexanoyl]amino]ethanesulfonic acid has a molecular weight of 697.06 g/mol, XLogP of 7.82, 33 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dodecyl-[6-[dodecyl(2-sulfoethyl)amino]-6-oxohexanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 102003853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).