[2-(carboxymethyl)-3-(prop-2-enoylamino)propyl]-dimethylazanium bromide

C10H19BrN2O3 — CID 87363353

IUPAC[2-(carboxymethyl)-3-(prop-2-enoylamino)propyl]-dimethylazanium bromide
SMILESC=CC(=O)NCC(CC(=O)O)C[NH+](C)C.[Br-]
InChIInChI=1S/C10H18N2O3.BrH/c1-4-9(13)11-6-8(5-10(14)15)7-12(2)3;/h4,8H,1,5-7H2,2-3H3,(H,11,13)(H,14,15);1H
InChIKeyBOIMFAUSXDCOMW-UHFFFAOYSA-N
MW295.18 g/mol
LogP-4.47
Rot. Bonds7

About [2-(carboxymethyl)-3-(prop-2-enoylamino)propyl]-dimethylazanium bromide

[2-(carboxymethyl)-3-(prop-2-enoylamino)propyl]-dimethylazanium bromide (PubChem CID 87363353) has the molecular formula C10H19BrN2O3 and a molecular weight of 295.18 g/mol. Its IUPAC name is [2-(carboxymethyl)-3-(prop-2-enoylamino)propyl]-dimethylazanium bromide.

Molecular Properties

Compound Name[2-(carboxymethyl)-3-(prop-2-enoylamino)propyl]-dimethylazanium bromide
PubChem CID87363353
Molecular FormulaC10H19BrN2O3
Molecular Weight295.18 g/mol
Exact Mass294.06
IUPAC Name[2-(carboxymethyl)-3-(prop-2-enoylamino)propyl]-dimethylazanium bromide
SMILESC=CC(=O)NCC(CC(=O)O)C[NH+](C)C.[Br-]
InChIInChI=1S/C10H18N2O3.BrH/c1-4-9(13)11-6-8(5-10(14)15)7-12(2)3;/h4,8H,1,5-7H2,2-3H3,(H,11,13)(H,14,15);1H
InChIKeyBOIMFAUSXDCOMW-UHFFFAOYSA-N
XLogP-4.47
TPSA70.84 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 5-4.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(carboxymethyl)-3-(prop-2-enoylamino)propyl]-dimethylazanium bromide?
The IUPAC name of [2-(carboxymethyl)-3-(prop-2-enoylamino)propyl]-dimethylazanium bromide (CID 87363353) is [2-(carboxymethyl)-3-(prop-2-enoylamino)propyl]-dimethylazanium bromide.
What is the SMILES notation for [2-(carboxymethyl)-3-(prop-2-enoylamino)propyl]-dimethylazanium bromide?
The canonical SMILES for [2-(carboxymethyl)-3-(prop-2-enoylamino)propyl]-dimethylazanium bromide is C=CC(=O)NCC(CC(=O)O)C[NH+](C)C.[Br-].
What is the InChIKey of [2-(carboxymethyl)-3-(prop-2-enoylamino)propyl]-dimethylazanium bromide?
The InChIKey is BOIMFAUSXDCOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3.BrH/c1-4-9(13)11-6-8(5-10(14)15)7-12(2)3;/h4,8H,1,5-7H2,2-3H3,(H,11,13)(H,14,15);1H.
What are the key properties of [2-(carboxymethyl)-3-(prop-2-enoylamino)propyl]-dimethylazanium bromide?
[2-(carboxymethyl)-3-(prop-2-enoylamino)propyl]-dimethylazanium bromide has a molecular weight of 295.18 g/mol, XLogP of -4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carboxymethyl)-3-(prop-2-enoylamino)propyl]-dimethylazanium bromide is sourced from PubChem (CID 87363353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).