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

C12H23N2O2+ — CID 141429353

IUPACethyl-methyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium
SMILESC=CC(=O)NCCC[N+](C)(CC)CC1CO1
InChIInChI=1S/C12H22N2O2/c1-4-12(15)13-7-6-8-14(3,5-2)9-11-10-16-11/h4,11H,1,5-10H2,2-3H3/p+1
InChIKeyYOVBXIKVDJTBPN-UHFFFAOYSA-O
MW227.33 g/mol
LogP0.54
Rot. Bonds8

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

ethyl-methyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium (PubChem CID 141429353) has the molecular formula C12H23N2O2+ and a molecular weight of 227.33 g/mol. Its IUPAC name is ethyl-methyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium.

Molecular Properties

Compound Nameethyl-methyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium
PubChem CID141429353
Molecular FormulaC12H23N2O2+
Molecular Weight227.33 g/mol
Exact Mass227.18
IUPAC Nameethyl-methyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium
SMILESC=CC(=O)NCCC[N+](C)(CC)CC1CO1
InChIInChI=1S/C12H22N2O2/c1-4-12(15)13-7-6-8-14(3,5-2)9-11-10-16-11/h4,11H,1,5-10H2,2-3H3/p+1
InChIKeyYOVBXIKVDJTBPN-UHFFFAOYSA-O
XLogP0.54
TPSA41.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 50.54
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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Frequently Asked Questions

What is the IUPAC name of ethyl-methyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium?
The IUPAC name of ethyl-methyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium (CID 141429353) is ethyl-methyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium.
What is the SMILES notation for ethyl-methyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium?
The canonical SMILES for ethyl-methyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium is C=CC(=O)NCCC[N+](C)(CC)CC1CO1.
What is the InChIKey of ethyl-methyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium?
The InChIKey is YOVBXIKVDJTBPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H22N2O2/c1-4-12(15)13-7-6-8-14(3,5-2)9-11-10-16-11/h4,11H,1,5-10H2,2-3H3/p+1.
What are the key properties of ethyl-methyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium?
ethyl-methyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium has a molecular weight of 227.33 g/mol, XLogP of 0.54, 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 is sourced from PubChem (CID 141429353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).