4-carboxybutyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium

C12H23N2O3+ — CID 172711570

IUPAC4-carboxybutyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium
SMILESC=CC(=O)NCC[N+](C)(C)CCCCC(=O)O
InChIInChI=1S/C12H22N2O3/c1-4-11(15)13-8-10-14(2,3)9-6-5-7-12(16)17/h4H,1,5-10H2,2-3H3,(H-,13,15,16,17)/p+1
InChIKeyFHXBQIFLENIYPD-UHFFFAOYSA-O
MW243.33 g/mol
LogP0.62
Rot. Bonds9

About 4-carboxybutyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium

4-carboxybutyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium (PubChem CID 172711570) has the molecular formula C12H23N2O3+ and a molecular weight of 243.33 g/mol. Its IUPAC name is 4-carboxybutyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium.

Molecular Properties

Compound Name4-carboxybutyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium
PubChem CID172711570
Molecular FormulaC12H23N2O3+
Molecular Weight243.33 g/mol
Exact Mass243.17
IUPAC Name4-carboxybutyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium
SMILESC=CC(=O)NCC[N+](C)(C)CCCCC(=O)O
InChIInChI=1S/C12H22N2O3/c1-4-11(15)13-8-10-14(2,3)9-6-5-7-12(16)17/h4H,1,5-10H2,2-3H3,(H-,13,15,16,17)/p+1
InChIKeyFHXBQIFLENIYPD-UHFFFAOYSA-O
XLogP0.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-carboxypropyl-dimethyl-[6-(prop-2-enoylamino)hexyl]azanium
CID 118143398
2-carboxyethyl-dimethyl-[5-(prop-2-enoylamino)pentyl]azanium
CID 172678447
15-(prop-2-enoylamino)pentadecanoic acid
CID 71528159
CID 131887558
CID 131887558
3-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]propanoate
CID 172678446
bis(11-carboxyundecyl)-dimethylazanium
CID 102174919
dimethyl-[10-(prop-2-enoylamino)decyl]-(3-sulfopropyl)azanium
CID 118143888
9-carboxynonyl-dimethyl-(3-prop-2-enoyloxypropyl)azanium
CID 118143748
5-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]pentane-1-sulfonate
CID 118143522
3-[dimethyl-[7-(prop-2-enoylamino)heptyl]azaniumyl]propane-1-sulfonate
CID 118143737
azanium;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;dichloride
CID 158028847
hexyl-dimethyl-[2-(undec-10-enoylamino)ethyl]azanium
CID 3344491

Frequently Asked Questions

What is the IUPAC name of 4-carboxybutyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium?
The IUPAC name of 4-carboxybutyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium (CID 172711570) is 4-carboxybutyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium.
What is the SMILES notation for 4-carboxybutyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium?
The canonical SMILES for 4-carboxybutyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium is C=CC(=O)NCC[N+](C)(C)CCCCC(=O)O.
What is the InChIKey of 4-carboxybutyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium?
The InChIKey is FHXBQIFLENIYPD-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H22N2O3/c1-4-11(15)13-8-10-14(2,3)9-6-5-7-12(16)17/h4H,1,5-10H2,2-3H3,(H-,13,15,16,17)/p+1.
What are the key properties of 4-carboxybutyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium?
4-carboxybutyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium has a molecular weight of 243.33 g/mol, XLogP of 0.62, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxybutyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium is sourced from PubChem (CID 172711570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).