2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid

C21H43NO3S — CID 6912864

IUPAC2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCCN(C)CCS(=O)(=O)O
InChIInChI=1S/C21H43NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)20-21-26(23,24)25/h10-11H,3-9,12-21H2,1-2H3,(H,23,24,25)/b11-10-
InChIKeyJACPTQMMZGZAOL-KHPPLWFESA-N
MW389.65 g/mol
LogP5.84
Rot. Bonds19

About 2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid

2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid (PubChem CID 6912864) has the molecular formula C21H43NO3S and a molecular weight of 389.65 g/mol. Its IUPAC name is 2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid
PubChem CID6912864
Molecular FormulaC21H43NO3S
Molecular Weight389.65 g/mol
Exact Mass389.30
IUPAC Name2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCCN(C)CCS(=O)(=O)O
InChIInChI=1S/C21H43NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)20-21-26(23,24)25/h10-11H,3-9,12-21H2,1-2H3,(H,23,24,25)/b11-10-
InChIKeyJACPTQMMZGZAOL-KHPPLWFESA-N
XLogP5.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.65
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid (CID 6912864) is 2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid is CCCCCCCC/C=C\CCCCCCCCN(C)CCS(=O)(=O)O.
What is the InChIKey of 2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid?
The InChIKey is JACPTQMMZGZAOL-KHPPLWFESA-N. The full InChI is InChI=1S/C21H43NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)20-21-26(23,24)25/h10-11H,3-9,12-21H2,1-2H3,(H,23,24,25)/b11-10-.
What are the key properties of 2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid?
2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid has a molecular weight of 389.65 g/mol, XLogP of 5.84, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid is sourced from PubChem (CID 6912864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).