2-aminoethanesulfonic acid;2-[[(Z)-nonadec-9-enyl]amino]ethanesulfonic acid

C23H50N2O6S2 — CID 175975835

IUPAC2-aminoethanesulfonic acid;2-[[(Z)-nonadec-9-enyl]amino]ethanesulfonic acid
SMILESCCCCCCCCC/C=C\CCCCCCCCNCCS(=O)(=O)O.NCCS(=O)(=O)O
InChIInChI=1S/C21H43NO3S.C2H7NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-21-26(23,24)25;3-1-2-7(4,5)6/h10-11,22H,2-9,12-21H2,1H3,(H,23,24,25);1-3H2,(H,4,5,6)/b11-10-;
InChIKeyCJJUCFZEAPEVAK-GMFCBQQYSA-N
MW514.80 g/mol
LogP4.72
Rot. Bonds22

About 2-aminoethanesulfonic acid;2-[[(Z)-nonadec-9-enyl]amino]ethanesulfonic acid

2-aminoethanesulfonic acid;2-[[(Z)-nonadec-9-enyl]amino]ethanesulfonic acid (PubChem CID 175975835) has the molecular formula C23H50N2O6S2 and a molecular weight of 514.80 g/mol. Its IUPAC name is 2-aminoethanesulfonic acid;2-[[(Z)-nonadec-9-enyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-aminoethanesulfonic acid;2-[[(Z)-nonadec-9-enyl]amino]ethanesulfonic acid
PubChem CID175975835
Molecular FormulaC23H50N2O6S2
Molecular Weight514.80 g/mol
Exact Mass514.31
IUPAC Name2-aminoethanesulfonic acid;2-[[(Z)-nonadec-9-enyl]amino]ethanesulfonic acid
SMILESCCCCCCCCC/C=C\CCCCCCCCNCCS(=O)(=O)O.NCCS(=O)(=O)O
InChIInChI=1S/C21H43NO3S.C2H7NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-21-26(23,24)25;3-1-2-7(4,5)6/h10-11,22H,2-9,12-21H2,1H3,(H,23,24,25);1-3H2,(H,4,5,6)/b11-10-;
InChIKeyCJJUCFZEAPEVAK-GMFCBQQYSA-N
XLogP4.72
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.80
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(decylamino)ethanesulfonic acid
CID 13089902
N'-[(E)-octadec-9-enyl]propane-1,3-diamine
CID 6365166
N'-[2-[2-[2-[2-[2-(octadec-9-enylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 154268370
hexadec-4-ene-1-sulfonic acid
CID 54039350
tetradec-3-ene-1-sulfonic acid
CID 54404053
(E)-N-[(E)-heptadec-8-enyl]heptadec-8-en-1-amine
CID 162361236
(Z)-N-hexadecyloctadec-9-en-1-amine
CID 86624385
(Z)-N-[(Z)-octadec-9-enyl]henicos-12-en-1-amine
CID 146653047
2-[[[(Z)-octadec-9-enoyl]amino]methylamino]ethanesulfonic acid
CID 175166237
2-(tetracos-15-enoylamino)ethanesulfonic acid
CID 53394525
2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid
CID 6437033
N'-octadeca-9,12-dienyloctadecane-1,18-diamine
CID 91564749

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanesulfonic acid;2-[[(Z)-nonadec-9-enyl]amino]ethanesulfonic acid?
The IUPAC name of 2-aminoethanesulfonic acid;2-[[(Z)-nonadec-9-enyl]amino]ethanesulfonic acid (CID 175975835) is 2-aminoethanesulfonic acid;2-[[(Z)-nonadec-9-enyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-aminoethanesulfonic acid;2-[[(Z)-nonadec-9-enyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-aminoethanesulfonic acid;2-[[(Z)-nonadec-9-enyl]amino]ethanesulfonic acid is CCCCCCCCC/C=C\CCCCCCCCNCCS(=O)(=O)O.NCCS(=O)(=O)O.
What is the InChIKey of 2-aminoethanesulfonic acid;2-[[(Z)-nonadec-9-enyl]amino]ethanesulfonic acid?
The InChIKey is CJJUCFZEAPEVAK-GMFCBQQYSA-N. The full InChI is InChI=1S/C21H43NO3S.C2H7NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-21-26(23,24)25;3-1-2-7(4,5)6/h10-11,22H,2-9,12-21H2,1H3,(H,23,24,25);1-3H2,(H,4,5,6)/b11-10-;.
What are the key properties of 2-aminoethanesulfonic acid;2-[[(Z)-nonadec-9-enyl]amino]ethanesulfonic acid?
2-aminoethanesulfonic acid;2-[[(Z)-nonadec-9-enyl]amino]ethanesulfonic acid has a molecular weight of 514.80 g/mol, XLogP of 4.72, 22 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanesulfonic acid;2-[[(Z)-nonadec-9-enyl]amino]ethanesulfonic acid is sourced from PubChem (CID 175975835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).