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

C12H23N2O3+ — CID 118143329

IUPAC3-carboxypropyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
SMILESC=CC(=O)NCCC[N+](C)(C)CCCC(=O)O
InChIInChI=1S/C12H22N2O3/c1-4-11(15)13-8-6-10-14(2,3)9-5-7-12(16)17/h4H,1,5-10H2,2-3H3,(H-,13,15,16,17)/p+1
InChIKeyADEJOVODVABLGJ-UHFFFAOYSA-O
MW243.33 g/mol
LogP0.62
Rot. Bonds9

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

3-carboxypropyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium (PubChem CID 118143329) has the molecular formula C12H23N2O3+ and a molecular weight of 243.33 g/mol. Its IUPAC name is 3-carboxypropyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium.

Molecular Properties

Compound Name3-carboxypropyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
PubChem CID118143329
Molecular FormulaC12H23N2O3+
Molecular Weight243.33 g/mol
Exact Mass243.17
IUPAC Name3-carboxypropyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
SMILESC=CC(=O)NCCC[N+](C)(C)CCCC(=O)O
InChIInChI=1S/C12H22N2O3/c1-4-11(15)13-8-6-10-14(2,3)9-5-7-12(16)17/h4H,1,5-10H2,2-3H3,(H-,13,15,16,17)/p+1
InChIKeyADEJOVODVABLGJ-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

4-(Prop-2-enamido)butanoic acid
CID 324232
3-[(3-Acrylamidopropyl)dimethylammonio]propanoate, inverted exclamation markO95%
CID 12851416
3-[(3-Acrylamidopropyl)dimethylammonium] propanoate
CID 169093048
3-Carboxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 17865166
4-[(2-Methylacryloyl)amino]butanoic acid
CID 18798151
3-Carboxypropyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium
CID 22492629
4-[[(E)-but-2-enoyl]amino]butanoic acid
CID 24695574
4-[Methyl(prop-2-enoyl)amino]butanoic acid
CID 43151837
Methyl 4-(prop-2-enoylamino)butanoate
CID 54008551
4-[4-[3-Acetamidopropyl(methyl)amino]butyl-methylamino]butanoic acid
CID 58587430
4-(Prop-2-enoylamino)pentanoic acid
CID 64097320
4-(But-2-enoylamino)butanoic acid
CID 74313417

Frequently Asked Questions

What is the IUPAC name of 3-carboxypropyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium?
The IUPAC name of 3-carboxypropyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium (CID 118143329) is 3-carboxypropyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium.
What is the SMILES notation for 3-carboxypropyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium?
The canonical SMILES for 3-carboxypropyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium is C=CC(=O)NCCC[N+](C)(C)CCCC(=O)O.
What is the InChIKey of 3-carboxypropyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium?
The InChIKey is ADEJOVODVABLGJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H22N2O3/c1-4-11(15)13-8-6-10-14(2,3)9-5-7-12(16)17/h4H,1,5-10H2,2-3H3,(H-,13,15,16,17)/p+1.
What are the key properties of 3-carboxypropyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium?
3-carboxypropyl-dimethyl-[3-(prop-2-enoylamino)propyl]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 3-carboxypropyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium is sourced from PubChem (CID 118143329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).