CID 171042206

C22H37NNaO7S — CID 171042206

IUPAC—
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O.[Na]
InChIInChI=1S/C22H37NO7S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)30-23-20(24)18-19(22(23)26)31(27,28)29;/h9-10,19H,2-8,11-18H2,1H3,(H,27,28,29);/b10-9+;
InChIKeyIENDXPSKPJDQKO-RRABGKBLSA-N
MW482.60 g/mol
LogP4.12
Rot. Bonds17

About CID 171042206

CID 171042206 (PubChem CID 171042206) has the molecular formula C22H37NNaO7S and a molecular weight of 482.60 g/mol.

Molecular Properties

Compound NameCID 171042206
PubChem CID171042206
Molecular FormulaC22H37NNaO7S
Molecular Weight482.60 g/mol
Exact Mass482.22
IUPAC Name—
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O.[Na]
InChIInChI=1S/C22H37NO7S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)30-23-20(24)18-19(22(23)26)31(27,28)29;/h9-10,19H,2-8,11-18H2,1H3,(H,27,28,29);/b10-9+;
InChIKeyIENDXPSKPJDQKO-RRABGKBLSA-N
XLogP4.12
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 1-octadec-9-enoyloxy-2,5-dioxopyrrolidine-3-sulfonate
CID 53442213
(2,5-dioxopyrrolidin-1-yl) (Z)-docos-13-enoate
CID 6443861
1-(6-methyl-5-oxoheptanoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 163368490
1-[3-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 146633111
1-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 175647858
2,5-dioxo-1-(2-propylhexanoyloxy)pyrrolidine-3-sulfonic acid
CID 126610907
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
1-carboniodidoyloxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 126610979
CID 131848855
CID 131848855
sodium;1-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid;hydride
CID 173044166
1-[8-(2,5-dioxo-3-sulfopyrrolidin-1-yl)-8-oxooctanoyl]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 11752318
amino (Z)-octadec-9-enoate;sulfuric acid
CID 174913688

Frequently Asked Questions

What is the IUPAC name of CID 171042206?
The IUPAC name of CID 171042206 (CID 171042206) is not available.
What is the SMILES notation for CID 171042206?
The canonical SMILES for CID 171042206 is CCCCCCCC/C=C/CCCCCCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O.[Na].
What is the InChIKey of CID 171042206?
The InChIKey is IENDXPSKPJDQKO-RRABGKBLSA-N. The full InChI is InChI=1S/C22H37NO7S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)30-23-20(24)18-19(22(23)26)31(27,28)29;/h9-10,19H,2-8,11-18H2,1H3,(H,27,28,29);/b10-9+;.
What are the key properties of CID 171042206?
CID 171042206 has a molecular weight of 482.60 g/mol, XLogP of 4.12, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171042206 is sourced from PubChem (CID 171042206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).