2-(methylamino)ethanesulfonic acid;(Z)-octadec-9-enoic acid

C21H43NO5S — CID 134518287

IUPAC2-(methylamino)ethanesulfonic acid;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CNCCS(=O)(=O)O
InChIInChI=1S/C18H34O2.C3H9NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-2-3-8(5,6)7/h9-10H,2-8,11-17H2,1H3,(H,19,20);4H,2-3H2,1H3,(H,5,6,7)/b10-9-;
InChIKeyIBZDRCSTEHAQEC-KVVVOXFISA-N
MW421.64 g/mol
LogP5.20
Rot. Bonds18

About 2-(methylamino)ethanesulfonic acid;(Z)-octadec-9-enoic acid

2-(methylamino)ethanesulfonic acid;(Z)-octadec-9-enoic acid (PubChem CID 134518287) has the molecular formula C21H43NO5S and a molecular weight of 421.64 g/mol. Its IUPAC name is 2-(methylamino)ethanesulfonic acid;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound Name2-(methylamino)ethanesulfonic acid;(Z)-octadec-9-enoic acid
PubChem CID134518287
Molecular FormulaC21H43NO5S
Molecular Weight421.64 g/mol
Exact Mass421.29
IUPAC Name2-(methylamino)ethanesulfonic acid;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CNCCS(=O)(=O)O
InChIInChI=1S/C18H34O2.C3H9NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-2-3-8(5,6)7/h9-10H,2-8,11-17H2,1H3,(H,19,20);4H,2-3H2,1H3,(H,5,6,7)/b10-9-;
InChIKeyIBZDRCSTEHAQEC-KVVVOXFISA-N
XLogP5.20
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.64
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-anilinoethanesulfonic acid;(Z)-octadec-9-enoic acid
CID 157138630
2-(tetracos-15-enoylamino)ethanesulfonic acid
CID 53394525
2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid
CID 6437033
dilithium;hydride;(Z)-octadec-9-enoic acid
CID 174491446
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
heptacos-7-enoic acid
CID 169277112
(Z)-(1,2,3,7,8-13C5)octadec-9-enoic acid
CID 117064632
triacont-6-enoic acid
CID 169276816
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)ethanesulfonic acid;(Z)-octadec-9-enoic acid?
The IUPAC name of 2-(methylamino)ethanesulfonic acid;(Z)-octadec-9-enoic acid (CID 134518287) is 2-(methylamino)ethanesulfonic acid;(Z)-octadec-9-enoic acid.
What is the SMILES notation for 2-(methylamino)ethanesulfonic acid;(Z)-octadec-9-enoic acid?
The canonical SMILES for 2-(methylamino)ethanesulfonic acid;(Z)-octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)O.CNCCS(=O)(=O)O.
What is the InChIKey of 2-(methylamino)ethanesulfonic acid;(Z)-octadec-9-enoic acid?
The InChIKey is IBZDRCSTEHAQEC-KVVVOXFISA-N. The full InChI is InChI=1S/C18H34O2.C3H9NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-2-3-8(5,6)7/h9-10H,2-8,11-17H2,1H3,(H,19,20);4H,2-3H2,1H3,(H,5,6,7)/b10-9-;.
What are the key properties of 2-(methylamino)ethanesulfonic acid;(Z)-octadec-9-enoic acid?
2-(methylamino)ethanesulfonic acid;(Z)-octadec-9-enoic acid has a molecular weight of 421.64 g/mol, XLogP of 5.20, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)ethanesulfonic acid;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 134518287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).