azetidine-1-carbaldehyde;N,N-dimethylformamide;methanesulfinate;3-methylazetidine-1-carbaldehyde

C13H26N3O5S- — CID 169431723

IUPACazetidine-1-carbaldehyde;N,N-dimethylformamide;methanesulfinate;3-methylazetidine-1-carbaldehyde
SMILESCC1CN(C=O)C1.CN(C)C=O.CS(=O)[O-].O=CN1CCC1
InChIInChI=1S/C5H9NO.C4H7NO.C3H7NO.CH4O2S/c1-5-2-6(3-5)4-7;6-4-5-2-1-3-5;1-4(2)3-5;1-4(2)3/h4-5H,2-3H2,1H3;4H,1-3H2;3H,1-2H3;1H3,(H,2,3)/p-1
InChIKeyUSNBOZDMOHIPRC-UHFFFAOYSA-M
MW336.43 g/mol
LogP-0.86
Rot. Bonds3

About azetidine-1-carbaldehyde;N,N-dimethylformamide;methanesulfinate;3-methylazetidine-1-carbaldehyde

azetidine-1-carbaldehyde;N,N-dimethylformamide;methanesulfinate;3-methylazetidine-1-carbaldehyde (PubChem CID 169431723) has the molecular formula C13H26N3O5S- and a molecular weight of 336.43 g/mol. Its IUPAC name is azetidine-1-carbaldehyde;N,N-dimethylformamide;methanesulfinate;3-methylazetidine-1-carbaldehyde.

Molecular Properties

Compound Nameazetidine-1-carbaldehyde;N,N-dimethylformamide;methanesulfinate;3-methylazetidine-1-carbaldehyde
PubChem CID169431723
Molecular FormulaC13H26N3O5S-
Molecular Weight336.43 g/mol
Exact Mass336.16
IUPAC Nameazetidine-1-carbaldehyde;N,N-dimethylformamide;methanesulfinate;3-methylazetidine-1-carbaldehyde
SMILESCC1CN(C=O)C1.CN(C)C=O.CS(=O)[O-].O=CN1CCC1
InChIInChI=1S/C5H9NO.C4H7NO.C3H7NO.CH4O2S/c1-5-2-6(3-5)4-7;6-4-5-2-1-3-5;1-4(2)3-5;1-4(2)3/h4-5H,2-3H2,1H3;4H,1-3H2;3H,1-2H3;1H3,(H,2,3)/p-1
InChIKeyUSNBOZDMOHIPRC-UHFFFAOYSA-M
XLogP-0.86
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azetidine-1-carbaldehyde;N,N-dimethylformamide;methanesulfinate;3-methylazetidine-1-carbaldehyde?
The IUPAC name of azetidine-1-carbaldehyde;N,N-dimethylformamide;methanesulfinate;3-methylazetidine-1-carbaldehyde (CID 169431723) is azetidine-1-carbaldehyde;N,N-dimethylformamide;methanesulfinate;3-methylazetidine-1-carbaldehyde.
What is the SMILES notation for azetidine-1-carbaldehyde;N,N-dimethylformamide;methanesulfinate;3-methylazetidine-1-carbaldehyde?
The canonical SMILES for azetidine-1-carbaldehyde;N,N-dimethylformamide;methanesulfinate;3-methylazetidine-1-carbaldehyde is CC1CN(C=O)C1.CN(C)C=O.CS(=O)[O-].O=CN1CCC1.
What is the InChIKey of azetidine-1-carbaldehyde;N,N-dimethylformamide;methanesulfinate;3-methylazetidine-1-carbaldehyde?
The InChIKey is USNBOZDMOHIPRC-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9NO.C4H7NO.C3H7NO.CH4O2S/c1-5-2-6(3-5)4-7;6-4-5-2-1-3-5;1-4(2)3-5;1-4(2)3/h4-5H,2-3H2,1H3;4H,1-3H2;3H,1-2H3;1H3,(H,2,3)/p-1.
What are the key properties of azetidine-1-carbaldehyde;N,N-dimethylformamide;methanesulfinate;3-methylazetidine-1-carbaldehyde?
azetidine-1-carbaldehyde;N,N-dimethylformamide;methanesulfinate;3-methylazetidine-1-carbaldehyde has a molecular weight of 336.43 g/mol, XLogP of -0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azetidine-1-carbaldehyde;N,N-dimethylformamide;methanesulfinate;3-methylazetidine-1-carbaldehyde is sourced from PubChem (CID 169431723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).