CID 159762582

C12H22N2NaO5S — CID 159762582

IUPAC—
SMILESC=CC(=O)N(C)C.C=CC(=O)NC(C)(C)CS(=O)(=O)O.[Na]
InChIInChI=1S/C7H13NO4S.C5H9NO.Na/c1-4-6(9)8-7(2,3)5-13(10,11)12;1-4-5(7)6(2)3;/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);4H,1H2,2-3H3;
InChIKeyNFBUVQQDDJGIMB-UHFFFAOYSA-N
MW329.37 g/mol
LogP-0.17
Rot. Bonds5

About CID 159762582

CID 159762582 (PubChem CID 159762582) has the molecular formula C12H22N2NaO5S and a molecular weight of 329.37 g/mol.

Molecular Properties

Compound NameCID 159762582
PubChem CID159762582
Molecular FormulaC12H22N2NaO5S
Molecular Weight329.37 g/mol
Exact Mass329.11
IUPAC Name—
SMILESC=CC(=O)N(C)C.C=CC(=O)NC(C)(C)CS(=O)(=O)O.[Na]
InChIInChI=1S/C7H13NO4S.C5H9NO.Na/c1-4-6(9)8-7(2,3)5-13(10,11)12;1-4-5(7)6(2)3;/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);4H,1H2,2-3H3;
InChIKeyNFBUVQQDDJGIMB-UHFFFAOYSA-N
XLogP-0.17
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 159762582?
The IUPAC name of CID 159762582 (CID 159762582) is not available.
What is the SMILES notation for CID 159762582?
The canonical SMILES for CID 159762582 is C=CC(=O)N(C)C.C=CC(=O)NC(C)(C)CS(=O)(=O)O.[Na].
What is the InChIKey of CID 159762582?
The InChIKey is NFBUVQQDDJGIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S.C5H9NO.Na/c1-4-6(9)8-7(2,3)5-13(10,11)12;1-4-5(7)6(2)3;/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);4H,1H2,2-3H3;.
What are the key properties of CID 159762582?
CID 159762582 has a molecular weight of 329.37 g/mol, XLogP of -0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159762582 is sourced from PubChem (CID 159762582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).