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

C9H17NO5S — CID 139762164

IUPAC2-[2-(dimethylazaniumyl)ethyl]-5-sulfopent-2-enoate
SMILESC[NH+](C)CCC(=CCCS(=O)(=O)O)C(=O)[O-]
InChIInChI=1S/C9H17NO5S/c1-10(2)6-5-8(9(11)12)4-3-7-16(13,14)15/h4H,3,5-7H2,1-2H3,(H,11,12)(H,13,14,15)
InChIKeyAYOKQFIGCWGPFH-UHFFFAOYSA-N
MW251.30 g/mol
LogP-2.52
Rot. Bonds7

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

2-[2-(dimethylazaniumyl)ethyl]-5-sulfopent-2-enoate (PubChem CID 139762164) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is 2-[2-(dimethylazaniumyl)ethyl]-5-sulfopent-2-enoate.

Molecular Properties

Compound Name2-[2-(dimethylazaniumyl)ethyl]-5-sulfopent-2-enoate
PubChem CID139762164
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Name2-[2-(dimethylazaniumyl)ethyl]-5-sulfopent-2-enoate
SMILESC[NH+](C)CCC(=CCCS(=O)(=O)O)C(=O)[O-]
InChIInChI=1S/C9H17NO5S/c1-10(2)6-5-8(9(11)12)4-3-7-16(13,14)15/h4H,3,5-7H2,1-2H3,(H,11,12)(H,13,14,15)
InChIKeyAYOKQFIGCWGPFH-UHFFFAOYSA-N
XLogP-2.52
TPSA98.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-2.52
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

sodium 2-(3-sulfopropylidene)octanoate
CID 173461864
potassium (E)-2-methyl-6-sulfohex-2-enoate
CID 87119545
calcium bis((Z)-2-butylhept-2-enoate)
CID 146310962
disodium;(Z)-2-dodecyl-3-(4-sulfobutyl)but-2-enedioate
CID 88843087
disodium;(Z)-2-dodecyl-3-(3-sulfopropyl)but-2-enedioate
CID 88502480
calcium bis(4-sulfobutanoate)
CID 87400000
potassium 2-methylidene-4-sulfobutanoate
CID 87770575
5-[dimethyl(2-sulfoethyl)azaniumyl]-2-methylpent-2-enoate
CID 174230057
2-methyl-6-sulfohex-2-enoic acid
CID 53446312
sodium (Z)-2-propylpent-2-enoate
CID 23705024
4-oxopentane-1-sulfonic acid
CID 58091797
disodium;butanedioate;hexane-1-sulfonic acid
CID 174262776

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylazaniumyl)ethyl]-5-sulfopent-2-enoate?
The IUPAC name of 2-[2-(dimethylazaniumyl)ethyl]-5-sulfopent-2-enoate (CID 139762164) is 2-[2-(dimethylazaniumyl)ethyl]-5-sulfopent-2-enoate.
What is the SMILES notation for 2-[2-(dimethylazaniumyl)ethyl]-5-sulfopent-2-enoate?
The canonical SMILES for 2-[2-(dimethylazaniumyl)ethyl]-5-sulfopent-2-enoate is C[NH+](C)CCC(=CCCS(=O)(=O)O)C(=O)[O-].
What is the InChIKey of 2-[2-(dimethylazaniumyl)ethyl]-5-sulfopent-2-enoate?
The InChIKey is AYOKQFIGCWGPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-10(2)6-5-8(9(11)12)4-3-7-16(13,14)15/h4H,3,5-7H2,1-2H3,(H,11,12)(H,13,14,15).
What are the key properties of 2-[2-(dimethylazaniumyl)ethyl]-5-sulfopent-2-enoate?
2-[2-(dimethylazaniumyl)ethyl]-5-sulfopent-2-enoate has a molecular weight of 251.30 g/mol, XLogP of -2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylazaniumyl)ethyl]-5-sulfopent-2-enoate is sourced from PubChem (CID 139762164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).