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

C10H19BrN2O3 — CID 87363357

IUPACcarboxymethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium bromide
SMILESC=CC(=O)NCCC[N+](C)(C)CC(=O)O.[Br-]
InChIInChI=1S/C10H18N2O3.BrH/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);1H
InChIKeyITALYRUPPRAMMN-UHFFFAOYSA-N
MW295.18 g/mol
LogP-3.16
Rot. Bonds7

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

carboxymethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium bromide (PubChem CID 87363357) has the molecular formula C10H19BrN2O3 and a molecular weight of 295.18 g/mol. Its IUPAC name is carboxymethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium bromide.

Molecular Properties

Compound Namecarboxymethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium bromide
PubChem CID87363357
Molecular FormulaC10H19BrN2O3
Molecular Weight295.18 g/mol
Exact Mass294.06
IUPAC Namecarboxymethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium bromide
SMILESC=CC(=O)NCCC[N+](C)(C)CC(=O)O.[Br-]
InChIInChI=1S/C10H18N2O3.BrH/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);1H
InChIKeyITALYRUPPRAMMN-UHFFFAOYSA-N
XLogP-3.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 5-3.16
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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Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium bromide?
The IUPAC name of carboxymethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium bromide (CID 87363357) is carboxymethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium bromide.
What is the SMILES notation for carboxymethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium bromide?
The canonical SMILES for carboxymethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium bromide is C=CC(=O)NCCC[N+](C)(C)CC(=O)O.[Br-].
What is the InChIKey of carboxymethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium bromide?
The InChIKey is ITALYRUPPRAMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3.BrH/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);1H.
What are the key properties of carboxymethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium bromide?
carboxymethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium bromide has a molecular weight of 295.18 g/mol, XLogP of -3.16, 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 bromide is sourced from PubChem (CID 87363357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).