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

C10H19N2O3+ — CID 22706909

IUPACcarboxymethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
SMILESC=CC(=O)NCCC[N+](C)(C)CC(=O)O
InChIInChI=1S/C10H18N2O3/c1-4-9(13)11-6-5-7-12(2,3)8-10(14)15/h4H,1,5-8H2,2-3H3,(H-,11,13,14,15)/p+1
InChIKeyHLWJXLFBNBNUJN-UHFFFAOYSA-O
MW215.27 g/mol
LogP-0.16
Rot. Bonds7

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

carboxymethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium (PubChem CID 22706909) has the molecular formula C10H19N2O3+ and a molecular weight of 215.27 g/mol. Its IUPAC name is carboxymethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium.

Molecular Properties

Compound Namecarboxymethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
PubChem CID22706909
Molecular FormulaC10H19N2O3+
Molecular Weight215.27 g/mol
Exact Mass215.14
IUPAC Namecarboxymethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
SMILESC=CC(=O)NCCC[N+](C)(C)CC(=O)O
InChIInChI=1S/C10H18N2O3/c1-4-9(13)11-6-5-7-12(2,3)8-10(14)15/h4H,1,5-8H2,2-3H3,(H-,11,13,14,15)/p+1
InChIKeyHLWJXLFBNBNUJN-UHFFFAOYSA-O
XLogP-0.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 5-0.16
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

Acryloylglycine
CID 100321
4-{[3-(Diethylamino)propyl]amino}-4-oxobut-2-enoic acid
CID 1678792
4-[3-(Diethylamino)propylamino]-4-oxobut-2-enoic acid
CID 2731947
3-[(3-Acrylamidopropyl)dimethylammonio]propanoate, inverted exclamation markO95%
CID 12851416
Prop-2-enoic acid;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride
CID 87589082
2-(3-Acrylamidopropyldimethylammonio)-ethanoate
CID 88156722
Maleoylglycine
CID 100915606
N-(N,N-dicarboxymethylaminopropyl)methacrylamide
CID 129856324
3-[(3-Acrylamidopropyl)dimethylammonium] propanoate
CID 169093048
(Carboxymethyl)dimethyl-3-((2-methyl-1-oxoallyl)amino)propylammonium hydroxide
CID 3019213
(Z)-4-[3-(dimethylamino)propylamino]-4-oxobut-2-enoic acid
CID 1549977
Fumaryldi-glycin
CID 91619288

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium?
The IUPAC name of carboxymethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium (CID 22706909) is carboxymethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium.
What is the SMILES notation for carboxymethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium?
The canonical SMILES for carboxymethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium is C=CC(=O)NCCC[N+](C)(C)CC(=O)O.
What is the InChIKey of carboxymethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium?
The InChIKey is HLWJXLFBNBNUJN-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H18N2O3/c1-4-9(13)11-6-5-7-12(2,3)8-10(14)15/h4H,1,5-8H2,2-3H3,(H-,11,13,14,15)/p+1.
What are the key properties of carboxymethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium?
carboxymethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium has a molecular weight of 215.27 g/mol, XLogP of -0.16, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium is sourced from PubChem (CID 22706909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).