2-[[[(Z)-octadec-9-enoyl]amino]methylamino]ethanesulfonic acid

C21H42N2O4S — CID 175166237

IUPAC2-[[[(Z)-octadec-9-enoyl]amino]methylamino]ethanesulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCNCCS(=O)(=O)O
InChIInChI=1S/C21H42N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20-22-18-19-28(25,26)27/h9-10,22H,2-8,11-20H2,1H3,(H,23,24)(H,25,26,27)/b10-9-
InChIKeyPXVNHVDIBRFDBX-KTKRTIGZSA-N
MW418.64 g/mol
LogP4.57
Rot. Bonds20

About 2-[[[(Z)-octadec-9-enoyl]amino]methylamino]ethanesulfonic acid

2-[[[(Z)-octadec-9-enoyl]amino]methylamino]ethanesulfonic acid (PubChem CID 175166237) has the molecular formula C21H42N2O4S and a molecular weight of 418.64 g/mol. Its IUPAC name is 2-[[[(Z)-octadec-9-enoyl]amino]methylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[[(Z)-octadec-9-enoyl]amino]methylamino]ethanesulfonic acid
PubChem CID175166237
Molecular FormulaC21H42N2O4S
Molecular Weight418.64 g/mol
Exact Mass418.29
IUPAC Name2-[[[(Z)-octadec-9-enoyl]amino]methylamino]ethanesulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCNCCS(=O)(=O)O
InChIInChI=1S/C21H42N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20-22-18-19-28(25,26)27/h9-10,22H,2-8,11-20H2,1H3,(H,23,24)(H,25,26,27)/b10-9-
InChIKeyPXVNHVDIBRFDBX-KTKRTIGZSA-N
XLogP4.57
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.64
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-(tetracos-15-enoylamino)ethanesulfonic acid
CID 53394525
2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid
CID 6437033
4-[[(Z)-octadec-9-enoyl]amino]butane-1-sulfonic acid
CID 101284550
3-[[(Z)-docos-13-enoyl]amino]propane-1-sulfonic acid
CID 101283868
2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]ethanesulfonic acid
CID 171117146
N-hexadecyloctadec-9-enamide;sulfuric acid
CID 173436685
2-(methylamino)ethanesulfonic acid;(Z)-octadec-9-enoic acid
CID 134518287
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
N-tetradecyloctadec-9-enamide
CID 90860718
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549
2-(hexanoylamino)ethanesulfonic acid
CID 2245940

Frequently Asked Questions

What is the IUPAC name of 2-[[[(Z)-octadec-9-enoyl]amino]methylamino]ethanesulfonic acid?
The IUPAC name of 2-[[[(Z)-octadec-9-enoyl]amino]methylamino]ethanesulfonic acid (CID 175166237) is 2-[[[(Z)-octadec-9-enoyl]amino]methylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[[[(Z)-octadec-9-enoyl]amino]methylamino]ethanesulfonic acid?
The canonical SMILES for 2-[[[(Z)-octadec-9-enoyl]amino]methylamino]ethanesulfonic acid is CCCCCCCC/C=C\CCCCCCCC(=O)NCNCCS(=O)(=O)O.
What is the InChIKey of 2-[[[(Z)-octadec-9-enoyl]amino]methylamino]ethanesulfonic acid?
The InChIKey is PXVNHVDIBRFDBX-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H42N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20-22-18-19-28(25,26)27/h9-10,22H,2-8,11-20H2,1H3,(H,23,24)(H,25,26,27)/b10-9-.
What are the key properties of 2-[[[(Z)-octadec-9-enoyl]amino]methylamino]ethanesulfonic acid?
2-[[[(Z)-octadec-9-enoyl]amino]methylamino]ethanesulfonic acid has a molecular weight of 418.64 g/mol, XLogP of 4.57, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(Z)-octadec-9-enoyl]amino]methylamino]ethanesulfonic acid is sourced from PubChem (CID 175166237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).