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

C13H27N2O+ — CID 87943234

IUPACethyl-dimethyl-[3-(2-methylprop-2-enoylamino)pentyl]azanium
SMILESC=C(C)C(=O)NC(CC)CC[N+](C)(C)CC
InChIInChI=1S/C13H26N2O/c1-7-12(14-13(16)11(3)4)9-10-15(5,6)8-2/h12H,3,7-10H2,1-2,4-6H3/p+1
InChIKeyHULJCXXQAYCWHM-UHFFFAOYSA-O
MW227.37 g/mol
LogP1.94
Rot. Bonds7

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

ethyl-dimethyl-[3-(2-methylprop-2-enoylamino)pentyl]azanium (PubChem CID 87943234) has the molecular formula C13H27N2O+ and a molecular weight of 227.37 g/mol. Its IUPAC name is ethyl-dimethyl-[3-(2-methylprop-2-enoylamino)pentyl]azanium.

Molecular Properties

Compound Nameethyl-dimethyl-[3-(2-methylprop-2-enoylamino)pentyl]azanium
PubChem CID87943234
Molecular FormulaC13H27N2O+
Molecular Weight227.37 g/mol
Exact Mass227.21
IUPAC Nameethyl-dimethyl-[3-(2-methylprop-2-enoylamino)pentyl]azanium
SMILESC=C(C)C(=O)NC(CC)CC[N+](C)(C)CC
InChIInChI=1S/C13H26N2O/c1-7-12(14-13(16)11(3)4)9-10-15(5,6)8-2/h12H,3,7-10H2,1-2,4-6H3/p+1
InChIKeyHULJCXXQAYCWHM-UHFFFAOYSA-O
XLogP1.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 51.94
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-(2-methylprop-2-enoylamino)pentyl]azanium?
The IUPAC name of ethyl-dimethyl-[3-(2-methylprop-2-enoylamino)pentyl]azanium (CID 87943234) is ethyl-dimethyl-[3-(2-methylprop-2-enoylamino)pentyl]azanium.
What is the SMILES notation for ethyl-dimethyl-[3-(2-methylprop-2-enoylamino)pentyl]azanium?
The canonical SMILES for ethyl-dimethyl-[3-(2-methylprop-2-enoylamino)pentyl]azanium is C=C(C)C(=O)NC(CC)CC[N+](C)(C)CC.
What is the InChIKey of ethyl-dimethyl-[3-(2-methylprop-2-enoylamino)pentyl]azanium?
The InChIKey is HULJCXXQAYCWHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H26N2O/c1-7-12(14-13(16)11(3)4)9-10-15(5,6)8-2/h12H,3,7-10H2,1-2,4-6H3/p+1.
What are the key properties of ethyl-dimethyl-[3-(2-methylprop-2-enoylamino)pentyl]azanium?
ethyl-dimethyl-[3-(2-methylprop-2-enoylamino)pentyl]azanium has a molecular weight of 227.37 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-[3-(2-methylprop-2-enoylamino)pentyl]azanium is sourced from PubChem (CID 87943234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).