3-carboxypropyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium

C12H23N2O3+ — CID 22178971

IUPAC3-carboxypropyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium
SMILESC=C(C)C(=O)NCC[N+](C)(C)CCCC(=O)O
InChIInChI=1S/C12H22N2O3/c1-10(2)12(17)13-7-9-14(3,4)8-5-6-11(15)16/h1,5-9H2,2-4H3,(H-,13,15,16,17)/p+1
InChIKeyMSESZWFZDVVLBG-UHFFFAOYSA-O
MW243.33 g/mol
LogP0.62
Rot. Bonds8

About 3-carboxypropyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium

3-carboxypropyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium (PubChem CID 22178971) has the molecular formula C12H23N2O3+ and a molecular weight of 243.33 g/mol. Its IUPAC name is 3-carboxypropyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium.

Molecular Properties

Compound Name3-carboxypropyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium
PubChem CID22178971
Molecular FormulaC12H23N2O3+
Molecular Weight243.33 g/mol
Exact Mass243.17
IUPAC Name3-carboxypropyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium
SMILESC=C(C)C(=O)NCC[N+](C)(C)CCCC(=O)O
InChIInChI=1S/C12H22N2O3/c1-10(2)12(17)13-7-9-14(3,4)8-5-6-11(15)16/h1,5-9H2,2-4H3,(H-,13,15,16,17)/p+1
InChIKeyMSESZWFZDVVLBG-UHFFFAOYSA-O
XLogP0.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-Carboxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 17865166
4-[(2-Methylacryloyl)amino]butanoic acid
CID 18798151
acetic acid;N-[2-(diethylamino)ethyl]-2-methylprop-2-enamide
CID 19969290
2-[Bis(carboxymethyl)amino]-4-(2-methylprop-2-enoylamino)butanoic acid
CID 20633846
2-Carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium
CID 22178958
3-Carboxypropyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium
CID 22492629
2-Amino-4-(2-methylprop-2-enoylamino)butanoic acid
CID 58271802
2-Methylidene-4-(2-methylprop-2-enoylamino)butanoic acid
CID 87300571
3-[(Dimethylamino)methyl]-4-(prop-2-enoylamino)butanoic acid
CID 87363354
4-[2-(3-Carboxybut-3-enoylamino)ethylamino]-2-methylidene-4-oxobutanoic acid
CID 87412369
2-Methyl-4-(2-methylprop-2-enoylamino)butanoic acid
CID 87769951
3-(dimethylcarbamoyl)but-3-enoic acid;N'-ethyl-N-methyl-2-methylidenebutanediamide
CID 87791633

Frequently Asked Questions

What is the IUPAC name of 3-carboxypropyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium?
The IUPAC name of 3-carboxypropyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium (CID 22178971) is 3-carboxypropyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium.
What is the SMILES notation for 3-carboxypropyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium?
The canonical SMILES for 3-carboxypropyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium is C=C(C)C(=O)NCC[N+](C)(C)CCCC(=O)O.
What is the InChIKey of 3-carboxypropyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium?
The InChIKey is MSESZWFZDVVLBG-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H22N2O3/c1-10(2)12(17)13-7-9-14(3,4)8-5-6-11(15)16/h1,5-9H2,2-4H3,(H-,13,15,16,17)/p+1.
What are the key properties of 3-carboxypropyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium?
3-carboxypropyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium has a molecular weight of 243.33 g/mol, XLogP of 0.62, 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-(2-methylprop-2-enoylamino)ethyl]azanium is sourced from PubChem (CID 22178971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).