2-carboxyethyl-dimethyl-[5-(prop-2-enoylamino)pentyl]azanium

C13H25N2O3+ — CID 172678447

IUPAC2-carboxyethyl-dimethyl-[5-(prop-2-enoylamino)pentyl]azanium
SMILESC=CC(=O)NCCCCC[N+](C)(C)CCC(=O)O
InChIInChI=1S/C13H24N2O3/c1-4-12(16)14-9-6-5-7-10-15(2,3)11-8-13(17)18/h4H,1,5-11H2,2-3H3,(H-,14,16,17,18)/p+1
InChIKeyABEHOTUDQRXNJW-UHFFFAOYSA-O
MW257.35 g/mol
LogP1.01
Rot. Bonds10

About 2-carboxyethyl-dimethyl-[5-(prop-2-enoylamino)pentyl]azanium

2-carboxyethyl-dimethyl-[5-(prop-2-enoylamino)pentyl]azanium (PubChem CID 172678447) has the molecular formula C13H25N2O3+ and a molecular weight of 257.35 g/mol. Its IUPAC name is 2-carboxyethyl-dimethyl-[5-(prop-2-enoylamino)pentyl]azanium.

Molecular Properties

Compound Name2-carboxyethyl-dimethyl-[5-(prop-2-enoylamino)pentyl]azanium
PubChem CID172678447
Molecular FormulaC13H25N2O3+
Molecular Weight257.35 g/mol
Exact Mass257.19
IUPAC Name2-carboxyethyl-dimethyl-[5-(prop-2-enoylamino)pentyl]azanium
SMILESC=CC(=O)NCCCCC[N+](C)(C)CCC(=O)O
InChIInChI=1S/C13H24N2O3/c1-4-12(16)14-9-6-5-7-10-15(2,3)11-8-13(17)18/h4H,1,5-11H2,2-3H3,(H-,14,16,17,18)/p+1
InChIKeyABEHOTUDQRXNJW-UHFFFAOYSA-O
XLogP1.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.01
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
3-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]propanoate
CID 172678446
4-carboxybutyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium
CID 172711570
dimethyl-[10-(prop-2-enoylamino)decyl]-(3-sulfopropyl)azanium
CID 118143888
15-(prop-2-enoylamino)pentadecanoic acid
CID 71528159
CID 131887558
CID 131887558
3-[dimethyl-[7-(prop-2-enoylamino)heptyl]azaniumyl]propane-1-sulfonate
CID 118143737
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
5-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]pentane-1-sulfonate
CID 118143522
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
carboxy-bis(carboxymethyl)-[5-(prop-2-enoylamino)pentyl]azanium
CID 91379474
carbonic acid;N-hexylprop-2-enamide
CID 22445987

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-dimethyl-[5-(prop-2-enoylamino)pentyl]azanium?
The IUPAC name of 2-carboxyethyl-dimethyl-[5-(prop-2-enoylamino)pentyl]azanium (CID 172678447) is 2-carboxyethyl-dimethyl-[5-(prop-2-enoylamino)pentyl]azanium.
What is the SMILES notation for 2-carboxyethyl-dimethyl-[5-(prop-2-enoylamino)pentyl]azanium?
The canonical SMILES for 2-carboxyethyl-dimethyl-[5-(prop-2-enoylamino)pentyl]azanium is C=CC(=O)NCCCCC[N+](C)(C)CCC(=O)O.
What is the InChIKey of 2-carboxyethyl-dimethyl-[5-(prop-2-enoylamino)pentyl]azanium?
The InChIKey is ABEHOTUDQRXNJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H24N2O3/c1-4-12(16)14-9-6-5-7-10-15(2,3)11-8-13(17)18/h4H,1,5-11H2,2-3H3,(H-,14,16,17,18)/p+1.
What are the key properties of 2-carboxyethyl-dimethyl-[5-(prop-2-enoylamino)pentyl]azanium?
2-carboxyethyl-dimethyl-[5-(prop-2-enoylamino)pentyl]azanium has a molecular weight of 257.35 g/mol, XLogP of 1.01, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-dimethyl-[5-(prop-2-enoylamino)pentyl]azanium is sourced from PubChem (CID 172678447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).