ethyl-dimethyl-[3-(prop-2-enoylamino)pentyl]azanium

C12H25N2O+ — CID 87943662

IUPACethyl-dimethyl-[3-(prop-2-enoylamino)pentyl]azanium
SMILESC=CC(=O)NC(CC)CC[N+](C)(C)CC
InChIInChI=1S/C12H24N2O/c1-6-11(13-12(15)7-2)9-10-14(4,5)8-3/h7,11H,2,6,8-10H2,1,3-5H3/p+1
InChIKeyGJJSVACFEABDAF-UHFFFAOYSA-O
MW213.34 g/mol
LogP1.55
Rot. Bonds7

About ethyl-dimethyl-[3-(prop-2-enoylamino)pentyl]azanium

ethyl-dimethyl-[3-(prop-2-enoylamino)pentyl]azanium (PubChem CID 87943662) has the molecular formula C12H25N2O+ and a molecular weight of 213.34 g/mol. Its IUPAC name is ethyl-dimethyl-[3-(prop-2-enoylamino)pentyl]azanium.

Molecular Properties

Compound Nameethyl-dimethyl-[3-(prop-2-enoylamino)pentyl]azanium
PubChem CID87943662
Molecular FormulaC12H25N2O+
Molecular Weight213.34 g/mol
Exact Mass213.20
IUPAC Nameethyl-dimethyl-[3-(prop-2-enoylamino)pentyl]azanium
SMILESC=CC(=O)NC(CC)CC[N+](C)(C)CC
InChIInChI=1S/C12H24N2O/c1-6-11(13-12(15)7-2)9-10-14(4,5)8-3/h7,11H,2,6,8-10H2,1,3-5H3/p+1
InChIKeyGJJSVACFEABDAF-UHFFFAOYSA-O
XLogP1.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.34
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 ethyl-dimethyl-[3-(prop-2-enoylamino)pentyl]azanium?
The IUPAC name of ethyl-dimethyl-[3-(prop-2-enoylamino)pentyl]azanium (CID 87943662) is ethyl-dimethyl-[3-(prop-2-enoylamino)pentyl]azanium.
What is the SMILES notation for ethyl-dimethyl-[3-(prop-2-enoylamino)pentyl]azanium?
The canonical SMILES for ethyl-dimethyl-[3-(prop-2-enoylamino)pentyl]azanium is C=CC(=O)NC(CC)CC[N+](C)(C)CC.
What is the InChIKey of ethyl-dimethyl-[3-(prop-2-enoylamino)pentyl]azanium?
The InChIKey is GJJSVACFEABDAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H24N2O/c1-6-11(13-12(15)7-2)9-10-14(4,5)8-3/h7,11H,2,6,8-10H2,1,3-5H3/p+1.
What are the key properties of ethyl-dimethyl-[3-(prop-2-enoylamino)pentyl]azanium?
ethyl-dimethyl-[3-(prop-2-enoylamino)pentyl]azanium has a molecular weight of 213.34 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-[3-(prop-2-enoylamino)pentyl]azanium is sourced from PubChem (CID 87943662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).