dimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]-(oxiran-2-ylmethyl)azanium

C13H25N2O2+ — CID 15182618

IUPACdimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]-(oxiran-2-ylmethyl)azanium
SMILESC=CC(=O)NC(C)(C)CC[N+](C)(C)CC1CO1
InChIInChI=1S/C13H24N2O2/c1-6-12(16)14-13(2,3)7-8-15(4,5)9-11-10-17-11/h6,11H,1,7-10H2,2-5H3/p+1
InChIKeyHCVAXIOYPSVNAF-UHFFFAOYSA-O
MW241.35 g/mol
LogP0.93
Rot. Bonds7

About dimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]-(oxiran-2-ylmethyl)azanium

dimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]-(oxiran-2-ylmethyl)azanium (PubChem CID 15182618) has the molecular formula C13H25N2O2+ and a molecular weight of 241.35 g/mol. Its IUPAC name is dimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]-(oxiran-2-ylmethyl)azanium.

Molecular Properties

Compound Namedimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]-(oxiran-2-ylmethyl)azanium
PubChem CID15182618
Molecular FormulaC13H25N2O2+
Molecular Weight241.35 g/mol
Exact Mass241.19
IUPAC Namedimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]-(oxiran-2-ylmethyl)azanium
SMILESC=CC(=O)NC(C)(C)CC[N+](C)(C)CC1CO1
InChIInChI=1S/C13H24N2O2/c1-6-12(16)14-13(2,3)7-8-15(4,5)9-11-10-17-11/h6,11H,1,7-10H2,2-5H3/p+1
InChIKeyHCVAXIOYPSVNAF-UHFFFAOYSA-O
XLogP0.93
TPSA41.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.35
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 dimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]-(oxiran-2-ylmethyl)azanium?
The IUPAC name of dimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]-(oxiran-2-ylmethyl)azanium (CID 15182618) is dimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]-(oxiran-2-ylmethyl)azanium.
What is the SMILES notation for dimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]-(oxiran-2-ylmethyl)azanium?
The canonical SMILES for dimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]-(oxiran-2-ylmethyl)azanium is C=CC(=O)NC(C)(C)CC[N+](C)(C)CC1CO1.
What is the InChIKey of dimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]-(oxiran-2-ylmethyl)azanium?
The InChIKey is HCVAXIOYPSVNAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H24N2O2/c1-6-12(16)14-13(2,3)7-8-15(4,5)9-11-10-17-11/h6,11H,1,7-10H2,2-5H3/p+1.
What are the key properties of dimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]-(oxiran-2-ylmethyl)azanium?
dimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]-(oxiran-2-ylmethyl)azanium has a molecular weight of 241.35 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]-(oxiran-2-ylmethyl)azanium is sourced from PubChem (CID 15182618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).