5-[dimethyl(2-sulfoethyl)azaniumyl]-2-methylpent-2-enoate

C10H19NO5S — CID 174230057

IUPAC5-[dimethyl(2-sulfoethyl)azaniumyl]-2-methylpent-2-enoate
SMILESCC(=CCC[N+](C)(C)CCS(=O)(=O)O)C(=O)[O-]
InChIInChI=1S/C10H19NO5S/c1-9(10(12)13)5-4-6-11(2,3)7-8-17(14,15)16/h5H,4,6-8H2,1-3H3,(H-,12,13,14,15,16)
InChIKeyDPQQJUBNGDYLQE-UHFFFAOYSA-N
MW265.33 g/mol
LogP-0.96
Rot. Bonds7

About 5-[dimethyl(2-sulfoethyl)azaniumyl]-2-methylpent-2-enoate

5-[dimethyl(2-sulfoethyl)azaniumyl]-2-methylpent-2-enoate (PubChem CID 174230057) has the molecular formula C10H19NO5S and a molecular weight of 265.33 g/mol. Its IUPAC name is 5-[dimethyl(2-sulfoethyl)azaniumyl]-2-methylpent-2-enoate.

Molecular Properties

Compound Name5-[dimethyl(2-sulfoethyl)azaniumyl]-2-methylpent-2-enoate
PubChem CID174230057
Molecular FormulaC10H19NO5S
Molecular Weight265.33 g/mol
Exact Mass265.10
IUPAC Name5-[dimethyl(2-sulfoethyl)azaniumyl]-2-methylpent-2-enoate
SMILESCC(=CCC[N+](C)(C)CCS(=O)(=O)O)C(=O)[O-]
InChIInChI=1S/C10H19NO5S/c1-9(10(12)13)5-4-6-11(2,3)7-8-17(14,15)16/h5H,4,6-8H2,1-3H3,(H-,12,13,14,15,16)
InChIKeyDPQQJUBNGDYLQE-UHFFFAOYSA-N
XLogP-0.96
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

potassium (E)-2-methyl-6-sulfohex-2-enoate
CID 87119545
4-carboxypent-3-enyl-(3-hydroxy-3-sulfopropyl)-dimethylazanium
CID 174230054
2-methyl-6-sulfohex-2-enoic acid
CID 53446312
dimethyl-(2-methylpropyl)-(2-sulfoethyl)azanium
CID 140913658
2-methyl-6-sulfohex-2-enoic acid;polane
CID 173373712
2-methyl-7-sulfohept-2-enoic acid
CID 57198486
(E)-2-methylpent-2-enoate
CID 7006461
12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium
CID 10649858
(E)-2-methyl-5-(oxiran-2-yl)pent-2-enoate
CID 22723709
4-carboxypent-3-enyl(trimethyl)azanium;methyl sulfate
CID 141312726
(2E,5E,8E)-2,9-dimethyldeca-2,5,8-trienedioate
CID 22792936
(E)-5-(diethylamino)-2-methylpent-2-enoate
CID 23330271

Frequently Asked Questions

What is the IUPAC name of 5-[dimethyl(2-sulfoethyl)azaniumyl]-2-methylpent-2-enoate?
The IUPAC name of 5-[dimethyl(2-sulfoethyl)azaniumyl]-2-methylpent-2-enoate (CID 174230057) is 5-[dimethyl(2-sulfoethyl)azaniumyl]-2-methylpent-2-enoate.
What is the SMILES notation for 5-[dimethyl(2-sulfoethyl)azaniumyl]-2-methylpent-2-enoate?
The canonical SMILES for 5-[dimethyl(2-sulfoethyl)azaniumyl]-2-methylpent-2-enoate is CC(=CCC[N+](C)(C)CCS(=O)(=O)O)C(=O)[O-].
What is the InChIKey of 5-[dimethyl(2-sulfoethyl)azaniumyl]-2-methylpent-2-enoate?
The InChIKey is DPQQJUBNGDYLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5S/c1-9(10(12)13)5-4-6-11(2,3)7-8-17(14,15)16/h5H,4,6-8H2,1-3H3,(H-,12,13,14,15,16).
What are the key properties of 5-[dimethyl(2-sulfoethyl)azaniumyl]-2-methylpent-2-enoate?
5-[dimethyl(2-sulfoethyl)azaniumyl]-2-methylpent-2-enoate has a molecular weight of 265.33 g/mol, XLogP of -0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[dimethyl(2-sulfoethyl)azaniumyl]-2-methylpent-2-enoate is sourced from PubChem (CID 174230057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).