ethyl-methyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium chloride

C12H23ClN2O2 — CID 141429352

IUPACethyl-methyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium chloride
SMILESC=CC(=O)NCCC[N+](C)(CC)CC1CO1.[Cl-]
InChIInChI=1S/C12H22N2O2.ClH/c1-4-12(15)13-7-6-8-14(3,5-2)9-11-10-16-11;/h4,11H,1,5-10H2,2-3H3;1H
InChIKeySYFLUBBTQNVNNZ-UHFFFAOYSA-N
MW262.78 g/mol
LogP-2.45
Rot. Bonds8

About ethyl-methyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium chloride

ethyl-methyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium chloride (PubChem CID 141429352) has the molecular formula C12H23ClN2O2 and a molecular weight of 262.78 g/mol. Its IUPAC name is ethyl-methyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium chloride.

Molecular Properties

Compound Nameethyl-methyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium chloride
PubChem CID141429352
Molecular FormulaC12H23ClN2O2
Molecular Weight262.78 g/mol
Exact Mass262.14
IUPAC Nameethyl-methyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium chloride
SMILESC=CC(=O)NCCC[N+](C)(CC)CC1CO1.[Cl-]
InChIInChI=1S/C12H22N2O2.ClH/c1-4-12(15)13-7-6-8-14(3,5-2)9-11-10-16-11;/h4,11H,1,5-10H2,2-3H3;1H
InChIKeySYFLUBBTQNVNNZ-UHFFFAOYSA-N
XLogP-2.45
TPSA41.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 5-2.45
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-(oxiran-2-ylmethyl)prop-2-enamide
CID 23508675
[3-[Dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium dichloride
CID 18914826
[3-[Dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium
CID 18914827
Dimethyl-[oxiran-2-yl-(prop-2-enoylamino)methyl]-propylazanium chloride
CID 19707560
N-[3-(diethylamino)-2-hydroxypropyl]prop-2-enamide
CID 20310799
N-[3-(dimethylamino)-2-hydroxypropyl]prop-2-enamide
CID 53728969
N-[3-[2-[methyl-[2-[3-(prop-2-enoylamino)propoxy]ethyl]amino]ethoxy]propyl]prop-2-enamide
CID 58435853
N-[3-[bis(oxiran-2-ylmethyl)amino]propyl]prop-2-enamide
CID 87132405
N-[3-[bis(oxiran-2-ylmethyl)amino]propyl]-2-methylprop-2-enamide
CID 87132470
Dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride
CID 87225552
Dimethyl-(oxiran-2-ylmethyl)-[1-(prop-2-enoylamino)propyl]azanium chloride
CID 87225554
Dimethyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium chloride
CID 87225556

Frequently Asked Questions

What is the IUPAC name of ethyl-methyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium chloride?
The IUPAC name of ethyl-methyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium chloride (CID 141429352) is ethyl-methyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium chloride.
What is the SMILES notation for ethyl-methyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium chloride?
The canonical SMILES for ethyl-methyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium chloride is C=CC(=O)NCCC[N+](C)(CC)CC1CO1.[Cl-].
What is the InChIKey of ethyl-methyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium chloride?
The InChIKey is SYFLUBBTQNVNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2.ClH/c1-4-12(15)13-7-6-8-14(3,5-2)9-11-10-16-11;/h4,11H,1,5-10H2,2-3H3;1H.
What are the key properties of ethyl-methyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium chloride?
ethyl-methyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium chloride has a molecular weight of 262.78 g/mol, XLogP of -2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-methyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium chloride is sourced from PubChem (CID 141429352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).