4-carboxypent-3-enyl-(3-hydroxy-3-sulfopropyl)-dimethylazanium

C11H22NO6S+ — CID 174230054

IUPAC4-carboxypent-3-enyl-(3-hydroxy-3-sulfopropyl)-dimethylazanium
SMILESCC(=CCC[N+](C)(C)CCC(O)S(=O)(=O)O)C(=O)O
InChIInChI=1S/C11H21NO6S/c1-9(11(14)15)5-4-7-12(2,3)8-6-10(13)19(16,17)18/h5,10,13H,4,6-8H2,1-3H3,(H-,14,15,16,17,18)/p+1
InChIKeyMIAKMXDFMSGTEH-UHFFFAOYSA-O
MW296.37 g/mol
LogP0.08
Rot. Bonds8

About 4-carboxypent-3-enyl-(3-hydroxy-3-sulfopropyl)-dimethylazanium

4-carboxypent-3-enyl-(3-hydroxy-3-sulfopropyl)-dimethylazanium (PubChem CID 174230054) has the molecular formula C11H22NO6S+ and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-carboxypent-3-enyl-(3-hydroxy-3-sulfopropyl)-dimethylazanium.

Molecular Properties

Compound Name4-carboxypent-3-enyl-(3-hydroxy-3-sulfopropyl)-dimethylazanium
PubChem CID174230054
Molecular FormulaC11H22NO6S+
Molecular Weight296.37 g/mol
Exact Mass296.12
IUPAC Name4-carboxypent-3-enyl-(3-hydroxy-3-sulfopropyl)-dimethylazanium
SMILESCC(=CCC[N+](C)(C)CCC(O)S(=O)(=O)O)C(=O)O
InChIInChI=1S/C11H21NO6S/c1-9(11(14)15)5-4-7-12(2,3)8-6-10(13)19(16,17)18/h5,10,13H,4,6-8H2,1-3H3,(H-,14,15,16,17,18)/p+1
InChIKeyMIAKMXDFMSGTEH-UHFFFAOYSA-O
XLogP0.08
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 50.08
H-Bond Donors ≤ 53
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

8-hydroxy-2-methylnon-2-enoic acid
CID 57087697
2-methyl-6-sulfohex-2-enoic acid
CID 53446312
4-carboxypent-3-enyl(trimethyl)azanium;methyl sulfate
CID 141312726
5-[dimethyl(2-sulfoethyl)azaniumyl]-2-methylpent-2-enoate
CID 174230057
2-methyl-6-sulfohex-2-enoic acid;polane
CID 173373712
2-methyl-7-sulfohept-2-enoic acid
CID 57198486
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
azane;2-methyl-5-sulfohex-2-enoic acid
CID 173156028
6-hydroxy-6-methoxy-2-methylhex-2-enoic acid
CID 54081309
4-carboxypent-3-enyl(trimethyl)azanium;4-methylbenzenesulfonate
CID 141312727
(E,5R)-5-hydroxy-2-methylhex-2-enoic acid
CID 55302737
2,8-dimethylhexadec-2-enoic acid
CID 90737317

Frequently Asked Questions

What is the IUPAC name of 4-carboxypent-3-enyl-(3-hydroxy-3-sulfopropyl)-dimethylazanium?
The IUPAC name of 4-carboxypent-3-enyl-(3-hydroxy-3-sulfopropyl)-dimethylazanium (CID 174230054) is 4-carboxypent-3-enyl-(3-hydroxy-3-sulfopropyl)-dimethylazanium.
What is the SMILES notation for 4-carboxypent-3-enyl-(3-hydroxy-3-sulfopropyl)-dimethylazanium?
The canonical SMILES for 4-carboxypent-3-enyl-(3-hydroxy-3-sulfopropyl)-dimethylazanium is CC(=CCC[N+](C)(C)CCC(O)S(=O)(=O)O)C(=O)O.
What is the InChIKey of 4-carboxypent-3-enyl-(3-hydroxy-3-sulfopropyl)-dimethylazanium?
The InChIKey is MIAKMXDFMSGTEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H21NO6S/c1-9(11(14)15)5-4-7-12(2,3)8-6-10(13)19(16,17)18/h5,10,13H,4,6-8H2,1-3H3,(H-,14,15,16,17,18)/p+1.
What are the key properties of 4-carboxypent-3-enyl-(3-hydroxy-3-sulfopropyl)-dimethylazanium?
4-carboxypent-3-enyl-(3-hydroxy-3-sulfopropyl)-dimethylazanium has a molecular weight of 296.37 g/mol, XLogP of 0.08, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxypent-3-enyl-(3-hydroxy-3-sulfopropyl)-dimethylazanium is sourced from PubChem (CID 174230054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).