sodium;4-carboxy-2,7,7-trimethylnonanoate;1,3-dimethylimidazolidine-2-thione

C18H33N2NaO4S — CID 157151698

IUPACsodium;4-carboxy-2,7,7-trimethylnonanoate;1,3-dimethylimidazolidine-2-thione
SMILESCCC(C)(C)CCC(CC(C)C(=O)[O-])C(=O)O.CN1CCN(C)C1=S.[Na+]
InChIInChI=1S/C13H24O4.C5H10N2S.Na/c1-5-13(3,4)7-6-10(12(16)17)8-9(2)11(14)15;1-6-3-4-7(2)5(6)8;/h9-10H,5-8H2,1-4H3,(H,14,15)(H,16,17);3-4H2,1-2H3;/q;;+1/p-1
InChIKeyALICREMBVKGCGG-UHFFFAOYSA-M
MW396.53 g/mol
LogP-1.17
Rot. Bonds8

About sodium;4-carboxy-2,7,7-trimethylnonanoate;1,3-dimethylimidazolidine-2-thione

sodium;4-carboxy-2,7,7-trimethylnonanoate;1,3-dimethylimidazolidine-2-thione (PubChem CID 157151698) has the molecular formula C18H33N2NaO4S and a molecular weight of 396.53 g/mol. Its IUPAC name is sodium;4-carboxy-2,7,7-trimethylnonanoate;1,3-dimethylimidazolidine-2-thione.

Molecular Properties

Compound Namesodium;4-carboxy-2,7,7-trimethylnonanoate;1,3-dimethylimidazolidine-2-thione
PubChem CID157151698
Molecular FormulaC18H33N2NaO4S
Molecular Weight396.53 g/mol
Exact Mass396.21
IUPAC Namesodium;4-carboxy-2,7,7-trimethylnonanoate;1,3-dimethylimidazolidine-2-thione
SMILESCCC(C)(C)CCC(CC(C)C(=O)[O-])C(=O)O.CN1CCN(C)C1=S.[Na+]
InChIInChI=1S/C13H24O4.C5H10N2S.Na/c1-5-13(3,4)7-6-10(12(16)17)8-9(2)11(14)15;1-6-3-4-7(2)5(6)8;/h9-10H,5-8H2,1-4H3,(H,14,15)(H,16,17);3-4H2,1-2H3;/q;;+1/p-1
InChIKeyALICREMBVKGCGG-UHFFFAOYSA-M
XLogP-1.17
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;4-carboxy-2,7,7-trimethylnonanoate;1,3-dimethylimidazolidine-2-thione?
The IUPAC name of sodium;4-carboxy-2,7,7-trimethylnonanoate;1,3-dimethylimidazolidine-2-thione (CID 157151698) is sodium;4-carboxy-2,7,7-trimethylnonanoate;1,3-dimethylimidazolidine-2-thione.
What is the SMILES notation for sodium;4-carboxy-2,7,7-trimethylnonanoate;1,3-dimethylimidazolidine-2-thione?
The canonical SMILES for sodium;4-carboxy-2,7,7-trimethylnonanoate;1,3-dimethylimidazolidine-2-thione is CCC(C)(C)CCC(CC(C)C(=O)[O-])C(=O)O.CN1CCN(C)C1=S.[Na+].
What is the InChIKey of sodium;4-carboxy-2,7,7-trimethylnonanoate;1,3-dimethylimidazolidine-2-thione?
The InChIKey is ALICREMBVKGCGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H24O4.C5H10N2S.Na/c1-5-13(3,4)7-6-10(12(16)17)8-9(2)11(14)15;1-6-3-4-7(2)5(6)8;/h9-10H,5-8H2,1-4H3,(H,14,15)(H,16,17);3-4H2,1-2H3;/q;;+1/p-1.
What are the key properties of sodium;4-carboxy-2,7,7-trimethylnonanoate;1,3-dimethylimidazolidine-2-thione?
sodium;4-carboxy-2,7,7-trimethylnonanoate;1,3-dimethylimidazolidine-2-thione has a molecular weight of 396.53 g/mol, XLogP of -1.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-carboxy-2,7,7-trimethylnonanoate;1,3-dimethylimidazolidine-2-thione is sourced from PubChem (CID 157151698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).