3-[2-(dimethylazaniumyl)ethyl]-2-methyl-5-sulfopent-2-enoate

C10H19NO5S — CID 139762162

IUPAC3-[2-(dimethylazaniumyl)ethyl]-2-methyl-5-sulfopent-2-enoate
SMILESCC(C(=O)[O-])=C(CC[NH+](C)C)CCS(=O)(=O)O
InChIInChI=1S/C10H19NO5S/c1-8(10(12)13)9(4-6-11(2)3)5-7-17(14,15)16/h4-7H2,1-3H3,(H,12,13)(H,14,15,16)
InChIKeyCIZZFXMCXWXSSP-UHFFFAOYSA-N
MW265.33 g/mol
LogP-2.13
Rot. Bonds7

About 3-[2-(dimethylazaniumyl)ethyl]-2-methyl-5-sulfopent-2-enoate

3-[2-(dimethylazaniumyl)ethyl]-2-methyl-5-sulfopent-2-enoate (PubChem CID 139762162) has the molecular formula C10H19NO5S and a molecular weight of 265.33 g/mol. Its IUPAC name is 3-[2-(dimethylazaniumyl)ethyl]-2-methyl-5-sulfopent-2-enoate.

Molecular Properties

Compound Name3-[2-(dimethylazaniumyl)ethyl]-2-methyl-5-sulfopent-2-enoate
PubChem CID139762162
Molecular FormulaC10H19NO5S
Molecular Weight265.33 g/mol
Exact Mass265.10
IUPAC Name3-[2-(dimethylazaniumyl)ethyl]-2-methyl-5-sulfopent-2-enoate
SMILESCC(C(=O)[O-])=C(CC[NH+](C)C)CCS(=O)(=O)O
InChIInChI=1S/C10H19NO5S/c1-8(10(12)13)9(4-6-11(2)3)5-7-17(14,15)16/h4-7H2,1-3H3,(H,12,13)(H,14,15,16)
InChIKeyCIZZFXMCXWXSSP-UHFFFAOYSA-N
XLogP-2.13
TPSA98.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 5-2.13
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylazaniumyl)ethyl]-2-methyl-5-sulfopent-2-enoate?
The IUPAC name of 3-[2-(dimethylazaniumyl)ethyl]-2-methyl-5-sulfopent-2-enoate (CID 139762162) is 3-[2-(dimethylazaniumyl)ethyl]-2-methyl-5-sulfopent-2-enoate.
What is the SMILES notation for 3-[2-(dimethylazaniumyl)ethyl]-2-methyl-5-sulfopent-2-enoate?
The canonical SMILES for 3-[2-(dimethylazaniumyl)ethyl]-2-methyl-5-sulfopent-2-enoate is CC(C(=O)[O-])=C(CC[NH+](C)C)CCS(=O)(=O)O.
What is the InChIKey of 3-[2-(dimethylazaniumyl)ethyl]-2-methyl-5-sulfopent-2-enoate?
The InChIKey is CIZZFXMCXWXSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5S/c1-8(10(12)13)9(4-6-11(2)3)5-7-17(14,15)16/h4-7H2,1-3H3,(H,12,13)(H,14,15,16).
What are the key properties of 3-[2-(dimethylazaniumyl)ethyl]-2-methyl-5-sulfopent-2-enoate?
3-[2-(dimethylazaniumyl)ethyl]-2-methyl-5-sulfopent-2-enoate has a molecular weight of 265.33 g/mol, XLogP of -2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylazaniumyl)ethyl]-2-methyl-5-sulfopent-2-enoate is sourced from PubChem (CID 139762162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).