3-carboxypropyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium

C13H25N2O3+ — CID 22492629

IUPAC3-carboxypropyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium
SMILESC=CC(=O)NC(C)(C)C[N+](C)(C)CCCC(=O)O
InChIInChI=1S/C13H24N2O3/c1-6-11(16)14-13(2,3)10-15(4,5)9-7-8-12(17)18/h6H,1,7-10H2,2-5H3,(H-,14,16,17,18)/p+1
InChIKeyHFXVGMWJAXIEGF-UHFFFAOYSA-O
MW257.35 g/mol
LogP1.01
Rot. Bonds8

About 3-carboxypropyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium

3-carboxypropyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium (PubChem CID 22492629) has the molecular formula C13H25N2O3+ and a molecular weight of 257.35 g/mol. Its IUPAC name is 3-carboxypropyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium.

Molecular Properties

Compound Name3-carboxypropyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium
PubChem CID22492629
Molecular FormulaC13H25N2O3+
Molecular Weight257.35 g/mol
Exact Mass257.19
IUPAC Name3-carboxypropyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium
SMILESC=CC(=O)NC(C)(C)C[N+](C)(C)CCCC(=O)O
InChIInChI=1S/C13H24N2O3/c1-6-11(16)14-13(2,3)10-15(4,5)9-7-8-12(17)18/h6H,1,7-10H2,2-5H3,(H-,14,16,17,18)/p+1
InChIKeyHFXVGMWJAXIEGF-UHFFFAOYSA-O
XLogP1.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-carboxypropyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-Acrylamido-2-methylpropyldimethylammonio)butanoate
CID 22492628
3-[(Dimethylamino)methyl]-4-(prop-2-enoylamino)butanoic acid
CID 87363354
5-Carboxypentyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium
CID 89839295
3-Carboxypropyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
CID 118143329
4-[Bis[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid
CID 134294551
4-[2-Aminoethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid
CID 134298275
4-[[2-Methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid
CID 134329085
4-[[2-Methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoic acid
CID 135276824
2-Methyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid
CID 138736804
Ethane;4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoic acid
CID 142609285
4-[[2-Methyl-2-(prop-2-enoylamino)propanoyl]amino]butanoate
CID 148212290
4-[Dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]azaniumyl]butanoate
CID 156739262

Frequently Asked Questions

What is the IUPAC name of 3-carboxypropyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium?
The IUPAC name of 3-carboxypropyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium (CID 22492629) is 3-carboxypropyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium.
What is the SMILES notation for 3-carboxypropyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium?
The canonical SMILES for 3-carboxypropyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium is C=CC(=O)NC(C)(C)C[N+](C)(C)CCCC(=O)O.
What is the InChIKey of 3-carboxypropyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium?
The InChIKey is HFXVGMWJAXIEGF-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H24N2O3/c1-6-11(16)14-13(2,3)10-15(4,5)9-7-8-12(17)18/h6H,1,7-10H2,2-5H3,(H-,14,16,17,18)/p+1.
What are the key properties of 3-carboxypropyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium?
3-carboxypropyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium has a molecular weight of 257.35 g/mol, XLogP of 1.01, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxypropyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium is sourced from PubChem (CID 22492629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).