2-[[(E)-hept-3-enoyl]-methylamino]ethyl-(2-hydroxyethyl)-dimethylazanium

C14H29N2O2+ — CID 101277766

IUPAC2-[[(E)-hept-3-enoyl]-methylamino]ethyl-(2-hydroxyethyl)-dimethylazanium
SMILESCCC/C=C/CC(=O)N(C)CC[N+](C)(C)CCO
InChIInChI=1S/C14H29N2O2/c1-5-6-7-8-9-14(18)15(2)10-11-16(3,4)12-13-17/h7-8,17H,5-6,9-13H2,1-4H3/q+1/b8-7+
InChIKeyIMJQMUHRLGHGIU-BQYQJAHWSA-N
MW257.40 g/mol
LogP1.26
Rot. Bonds9

About 2-[[(E)-hept-3-enoyl]-methylamino]ethyl-(2-hydroxyethyl)-dimethylazanium

2-[[(E)-hept-3-enoyl]-methylamino]ethyl-(2-hydroxyethyl)-dimethylazanium (PubChem CID 101277766) has the molecular formula C14H29N2O2+ and a molecular weight of 257.40 g/mol. Its IUPAC name is 2-[[(E)-hept-3-enoyl]-methylamino]ethyl-(2-hydroxyethyl)-dimethylazanium.

Molecular Properties

Compound Name2-[[(E)-hept-3-enoyl]-methylamino]ethyl-(2-hydroxyethyl)-dimethylazanium
PubChem CID101277766
Molecular FormulaC14H29N2O2+
Molecular Weight257.40 g/mol
Exact Mass257.22
IUPAC Name2-[[(E)-hept-3-enoyl]-methylamino]ethyl-(2-hydroxyethyl)-dimethylazanium
SMILESCCC/C=C/CC(=O)N(C)CC[N+](C)(C)CCO
InChIInChI=1S/C14H29N2O2/c1-5-6-7-8-9-14(18)15(2)10-11-16(3,4)12-13-17/h7-8,17H,5-6,9-13H2,1-4H3/q+1/b8-7+
InChIKeyIMJQMUHRLGHGIU-BQYQJAHWSA-N
XLogP1.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-dec-4-enoyl]-methylamino]ethyl-(2-hydroxyethyl)-dimethylazanium
CID 101277785
(Z)-N,N-bis(2-hydroxyethyl)hept-3-enamide
CID 59696146
2-hydroxyethyl-dimethyl-[2-[methyl-[(E)-non-2-enoyl]amino]ethyl]azanium
CID 101277776
2-hydroxyethyl-dimethyl-[2-[methyl(oct-7-enoyl)amino]ethyl]azanium
CID 101277775
2-[ethyl-[(E)-oct-5-enoyl]amino]ethyl-(2-hydroxyethyl)-dimethylazanium
CID 101277799
2-[methyl-[(E)-oct-3-enoyl]amino]acetic acid
CID 102117295
sodium 2-[methyl-[(E)-oct-3-enoyl]amino]acetate
CID 102117313
sodium 3-[methyl-[(E)-oct-4-enoyl]amino]propanoate
CID 102117328
2-hydroxyethyl-dimethyl-[(Z)-17-oxotetratriacont-25-enyl]azanium chloride
CID 141408823
(E)-N,N-dimethyloct-4-enamide
CID 13308679
2-[dimethyl(propyl)azaniumyl]ethyl-(2-hydroxyethyl)-dimethylazanium
CID 22833505
2-[[(E)-dec-6-enoyl]-ethylamino]ethyl-diethyl-(2-hydroxyethyl)azanium
CID 101277865

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-hept-3-enoyl]-methylamino]ethyl-(2-hydroxyethyl)-dimethylazanium?
The IUPAC name of 2-[[(E)-hept-3-enoyl]-methylamino]ethyl-(2-hydroxyethyl)-dimethylazanium (CID 101277766) is 2-[[(E)-hept-3-enoyl]-methylamino]ethyl-(2-hydroxyethyl)-dimethylazanium.
What is the SMILES notation for 2-[[(E)-hept-3-enoyl]-methylamino]ethyl-(2-hydroxyethyl)-dimethylazanium?
The canonical SMILES for 2-[[(E)-hept-3-enoyl]-methylamino]ethyl-(2-hydroxyethyl)-dimethylazanium is CCC/C=C/CC(=O)N(C)CC[N+](C)(C)CCO.
What is the InChIKey of 2-[[(E)-hept-3-enoyl]-methylamino]ethyl-(2-hydroxyethyl)-dimethylazanium?
The InChIKey is IMJQMUHRLGHGIU-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H29N2O2/c1-5-6-7-8-9-14(18)15(2)10-11-16(3,4)12-13-17/h7-8,17H,5-6,9-13H2,1-4H3/q+1/b8-7+.
What are the key properties of 2-[[(E)-hept-3-enoyl]-methylamino]ethyl-(2-hydroxyethyl)-dimethylazanium?
2-[[(E)-hept-3-enoyl]-methylamino]ethyl-(2-hydroxyethyl)-dimethylazanium has a molecular weight of 257.40 g/mol, XLogP of 1.26, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-hept-3-enoyl]-methylamino]ethyl-(2-hydroxyethyl)-dimethylazanium is sourced from PubChem (CID 101277766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).