2-carboxyethyl-[3-[[3-[2-carboxyethyl(dimethyl)azaniumyl]-2,2-dimethylpropyl]amino]-3-oxopropyl]-[2,2-dimethyl-3-(prop-2-enoylamino)propyl]-methylazanium

C25H48N4O6+2 — CID 145223433

IUPAC2-carboxyethyl-[3-[[3-[2-carboxyethyl(dimethyl)azaniumyl]-2,2-dimethylpropyl]amino]-3-oxopropyl]-[2,2-dimethyl-3-(prop-2-enoylamino)propyl]-methylazanium
SMILESC=CC(=O)NCC(C)(C)C[N+](C)(CCC(=O)O)CCC(=O)NCC(C)(C)C[N+](C)(C)CCC(=O)O
InChIInChI=1S/C25H46N4O6/c1-9-20(30)26-17-25(4,5)19-29(8,15-12-23(34)35)14-10-21(31)27-16-24(2,3)18-28(6,7)13-11-22(32)33/h9H,1,10-19H2,2-8H3,(H2-2,26,27,30,31,32,33,34,35)/p+2
InChIKeyFHZDSCFCIUOBRK-UHFFFAOYSA-P
MW500.68 g/mol
LogP1.32
Rot. Bonds18

About 2-carboxyethyl-[3-[[3-[2-carboxyethyl(dimethyl)azaniumyl]-2,2-dimethylpropyl]amino]-3-oxopropyl]-[2,2-dimethyl-3-(prop-2-enoylamino)propyl]-methylazanium

2-carboxyethyl-[3-[[3-[2-carboxyethyl(dimethyl)azaniumyl]-2,2-dimethylpropyl]amino]-3-oxopropyl]-[2,2-dimethyl-3-(prop-2-enoylamino)propyl]-methylazanium (PubChem CID 145223433) has the molecular formula C25H48N4O6+2 and a molecular weight of 500.68 g/mol. Its IUPAC name is 2-carboxyethyl-[3-[[3-[2-carboxyethyl(dimethyl)azaniumyl]-2,2-dimethylpropyl]amino]-3-oxopropyl]-[2,2-dimethyl-3-(prop-2-enoylamino)propyl]-methylazanium.

Molecular Properties

Compound Name2-carboxyethyl-[3-[[3-[2-carboxyethyl(dimethyl)azaniumyl]-2,2-dimethylpropyl]amino]-3-oxopropyl]-[2,2-dimethyl-3-(prop-2-enoylamino)propyl]-methylazanium
PubChem CID145223433
Molecular FormulaC25H48N4O6+2
Molecular Weight500.68 g/mol
Exact Mass500.36
IUPAC Name2-carboxyethyl-[3-[[3-[2-carboxyethyl(dimethyl)azaniumyl]-2,2-dimethylpropyl]amino]-3-oxopropyl]-[2,2-dimethyl-3-(prop-2-enoylamino)propyl]-methylazanium
SMILESC=CC(=O)NCC(C)(C)C[N+](C)(CCC(=O)O)CCC(=O)NCC(C)(C)C[N+](C)(C)CCC(=O)O
InChIInChI=1S/C25H46N4O6/c1-9-20(30)26-17-25(4,5)19-29(8,15-12-23(34)35)14-10-21(31)27-16-24(2,3)18-28(6,7)13-11-22(32)33/h9H,1,10-19H2,2-8H3,(H2-2,26,27,30,31,32,33,34,35)/p+2
InChIKeyFHZDSCFCIUOBRK-UHFFFAOYSA-P
XLogP1.32
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.68
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-carboxyethyl-[3-[[3-[2-carboxyethyl(dimethyl)azaniumyl]-2,2-dimethylpropyl]amino]-3-oxopropyl]-[2,2-dimethyl-3-(prop-2-enoylamino)propyl]-methylazanium with MolForge

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Related Compounds

Poly(carboxybetaine acrylamide)
CID 12851415
3-[(3-Acrylamidopropyl)dimethylammonio]propanoate, inverted exclamation markO95%
CID 12851416
2-Carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 12851418
N-[3-(carboxymethyldimethylamino) propyl]acrylamide
CID 86716461
N-[3-(carboxymethyldimethylamino) propyl]methacrylamide
CID 86716462
2,2-Dimethyl-3-(prop-2-enoylamino)propanoic acid
CID 115427313
3-[3-[propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl-prop-2-enoylamino]-N-[3-[prop-2-enoyl-[3-(prop-2-enoylamino)propyl]amino]propyl]propanamide
CID 134427342
3-[bis[3-(prop-2-enoylamino)propyl]amino]-N-[3-[propanoyl-[3-(prop-2-enoylamino)propyl]amino]propyl]propanamide
CID 134427345
Propanoate;3-(prop-2-enoylamino)propyl-tripropylazanium
CID 140174079
3-[3-(Prop-2-enoylamino)propylamino]propanoic acid
CID 150604505
deuterioiodanuidylmethane;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide;3-(2,5-dioxopyrrol-1-yl)propanoic acid;methanamine;methane
CID 159487856
N-butylbutan-1-amine;3-(dibutylamino)-N-methylpropanamide;3-(dibutylamino)propanoic acid;dibutyl-[3-(methylamino)-3-oxopropyl]azanium;prop-2-enoic acid;acetate;hydrate
CID 160546965

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-[3-[[3-[2-carboxyethyl(dimethyl)azaniumyl]-2,2-dimethylpropyl]amino]-3-oxopropyl]-[2,2-dimethyl-3-(prop-2-enoylamino)propyl]-methylazanium?
The IUPAC name of 2-carboxyethyl-[3-[[3-[2-carboxyethyl(dimethyl)azaniumyl]-2,2-dimethylpropyl]amino]-3-oxopropyl]-[2,2-dimethyl-3-(prop-2-enoylamino)propyl]-methylazanium (CID 145223433) is 2-carboxyethyl-[3-[[3-[2-carboxyethyl(dimethyl)azaniumyl]-2,2-dimethylpropyl]amino]-3-oxopropyl]-[2,2-dimethyl-3-(prop-2-enoylamino)propyl]-methylazanium.
What is the SMILES notation for 2-carboxyethyl-[3-[[3-[2-carboxyethyl(dimethyl)azaniumyl]-2,2-dimethylpropyl]amino]-3-oxopropyl]-[2,2-dimethyl-3-(prop-2-enoylamino)propyl]-methylazanium?
The canonical SMILES for 2-carboxyethyl-[3-[[3-[2-carboxyethyl(dimethyl)azaniumyl]-2,2-dimethylpropyl]amino]-3-oxopropyl]-[2,2-dimethyl-3-(prop-2-enoylamino)propyl]-methylazanium is C=CC(=O)NCC(C)(C)C[N+](C)(CCC(=O)O)CCC(=O)NCC(C)(C)C[N+](C)(C)CCC(=O)O.
What is the InChIKey of 2-carboxyethyl-[3-[[3-[2-carboxyethyl(dimethyl)azaniumyl]-2,2-dimethylpropyl]amino]-3-oxopropyl]-[2,2-dimethyl-3-(prop-2-enoylamino)propyl]-methylazanium?
The InChIKey is FHZDSCFCIUOBRK-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H46N4O6/c1-9-20(30)26-17-25(4,5)19-29(8,15-12-23(34)35)14-10-21(31)27-16-24(2,3)18-28(6,7)13-11-22(32)33/h9H,1,10-19H2,2-8H3,(H2-2,26,27,30,31,32,33,34,35)/p+2.
What are the key properties of 2-carboxyethyl-[3-[[3-[2-carboxyethyl(dimethyl)azaniumyl]-2,2-dimethylpropyl]amino]-3-oxopropyl]-[2,2-dimethyl-3-(prop-2-enoylamino)propyl]-methylazanium?
2-carboxyethyl-[3-[[3-[2-carboxyethyl(dimethyl)azaniumyl]-2,2-dimethylpropyl]amino]-3-oxopropyl]-[2,2-dimethyl-3-(prop-2-enoylamino)propyl]-methylazanium has a molecular weight of 500.68 g/mol, XLogP of 1.32, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-[3-[[3-[2-carboxyethyl(dimethyl)azaniumyl]-2,2-dimethylpropyl]amino]-3-oxopropyl]-[2,2-dimethyl-3-(prop-2-enoylamino)propyl]-methylazanium is sourced from PubChem (CID 145223433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).