(Z)-1-(methylamino)icos-11-ene-2-sulfonic acid

C21H43NO3S — CID 87579973

IUPAC(Z)-1-(methylamino)icos-11-ene-2-sulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCCC(CNC)S(=O)(=O)O
InChIInChI=1S/C21H43NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(20-22-2)26(23,24)25/h10-11,21-22H,3-9,12-20H2,1-2H3,(H,23,24,25)/b11-10-
InChIKeyDYIFREQXVIGYFY-KHPPLWFESA-N
MW389.65 g/mol
LogP5.89
Rot. Bonds19

About (Z)-1-(methylamino)icos-11-ene-2-sulfonic acid

(Z)-1-(methylamino)icos-11-ene-2-sulfonic acid (PubChem CID 87579973) has the molecular formula C21H43NO3S and a molecular weight of 389.65 g/mol. Its IUPAC name is (Z)-1-(methylamino)icos-11-ene-2-sulfonic acid.

Molecular Properties

Compound Name(Z)-1-(methylamino)icos-11-ene-2-sulfonic acid
PubChem CID87579973
Molecular FormulaC21H43NO3S
Molecular Weight389.65 g/mol
Exact Mass389.30
IUPAC Name(Z)-1-(methylamino)icos-11-ene-2-sulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCCC(CNC)S(=O)(=O)O
InChIInChI=1S/C21H43NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(20-22-2)26(23,24)25/h10-11,21-22H,3-9,12-20H2,1-2H3,(H,23,24,25)/b11-10-
InChIKeyDYIFREQXVIGYFY-KHPPLWFESA-N
XLogP5.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.65
LogP ≤ 55.89
H-Bond Donors ≤ 52
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 (Z)-1-(methylamino)icos-11-ene-2-sulfonic acid?
The IUPAC name of (Z)-1-(methylamino)icos-11-ene-2-sulfonic acid (CID 87579973) is (Z)-1-(methylamino)icos-11-ene-2-sulfonic acid.
What is the SMILES notation for (Z)-1-(methylamino)icos-11-ene-2-sulfonic acid?
The canonical SMILES for (Z)-1-(methylamino)icos-11-ene-2-sulfonic acid is CCCCCCCC/C=C\CCCCCCCCC(CNC)S(=O)(=O)O.
What is the InChIKey of (Z)-1-(methylamino)icos-11-ene-2-sulfonic acid?
The InChIKey is DYIFREQXVIGYFY-KHPPLWFESA-N. The full InChI is InChI=1S/C21H43NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(20-22-2)26(23,24)25/h10-11,21-22H,3-9,12-20H2,1-2H3,(H,23,24,25)/b11-10-.
What are the key properties of (Z)-1-(methylamino)icos-11-ene-2-sulfonic acid?
(Z)-1-(methylamino)icos-11-ene-2-sulfonic acid has a molecular weight of 389.65 g/mol, XLogP of 5.89, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(methylamino)icos-11-ene-2-sulfonic acid is sourced from PubChem (CID 87579973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).