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

C21H41NO4S — CID 6857837

IUPAC2-[methyl-[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(C)CCS(=O)(=O)O
InChIInChI=1S/C21H41NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22(2)19-20-27(24,25)26/h10-11H,3-9,12-20H2,1-2H3,(H,24,25,26)/b11-10-
InChIKeyGXJQMKFJQFGQKV-KHPPLWFESA-N
MW403.63 g/mol
LogP5.37
Rot. Bonds18

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

2-[methyl-[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid (PubChem CID 6857837) has the molecular formula C21H41NO4S and a molecular weight of 403.63 g/mol. Its IUPAC name is 2-[methyl-[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[methyl-[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid
PubChem CID6857837
Molecular FormulaC21H41NO4S
Molecular Weight403.63 g/mol
Exact Mass403.28
IUPAC Name2-[methyl-[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(C)CCS(=O)(=O)O
InChIInChI=1S/C21H41NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22(2)19-20-27(24,25)26/h10-11H,3-9,12-20H2,1-2H3,(H,24,25,26)/b11-10-
InChIKeyGXJQMKFJQFGQKV-KHPPLWFESA-N
XLogP5.37
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.63
LogP ≤ 55.37
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-enoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[methyl-[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid (CID 6857837) is 2-[methyl-[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[methyl-[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[methyl-[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid is CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CCS(=O)(=O)O.
What is the InChIKey of 2-[methyl-[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid?
The InChIKey is GXJQMKFJQFGQKV-KHPPLWFESA-N. The full InChI is InChI=1S/C21H41NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22(2)19-20-27(24,25)26/h10-11H,3-9,12-20H2,1-2H3,(H,24,25,26)/b11-10-.
What are the key properties of 2-[methyl-[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid?
2-[methyl-[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid has a molecular weight of 403.63 g/mol, XLogP of 5.37, 18 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-enoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 6857837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).