diethyl-[2-[hept-6-enoyl(methyl)amino]ethyl]-(2-hydroxyethyl)azanium

C16H33N2O2+ — CID 101277821

IUPACdiethyl-[2-[hept-6-enoyl(methyl)amino]ethyl]-(2-hydroxyethyl)azanium
SMILESC=CCCCCC(=O)N(C)CC[N+](CC)(CC)CCO
InChIInChI=1S/C16H33N2O2/c1-5-8-9-10-11-16(20)17(4)12-13-18(6-2,7-3)14-15-19/h5,19H,1,6-15H2,2-4H3/q+1
InChIKeyNHOAABCEEDQBGB-UHFFFAOYSA-N
MW285.45 g/mol
LogP2.04
Rot. Bonds12

About diethyl-[2-[hept-6-enoyl(methyl)amino]ethyl]-(2-hydroxyethyl)azanium

diethyl-[2-[hept-6-enoyl(methyl)amino]ethyl]-(2-hydroxyethyl)azanium (PubChem CID 101277821) has the molecular formula C16H33N2O2+ and a molecular weight of 285.45 g/mol. Its IUPAC name is diethyl-[2-[hept-6-enoyl(methyl)amino]ethyl]-(2-hydroxyethyl)azanium.

Molecular Properties

Compound Namediethyl-[2-[hept-6-enoyl(methyl)amino]ethyl]-(2-hydroxyethyl)azanium
PubChem CID101277821
Molecular FormulaC16H33N2O2+
Molecular Weight285.45 g/mol
Exact Mass285.25
IUPAC Namediethyl-[2-[hept-6-enoyl(methyl)amino]ethyl]-(2-hydroxyethyl)azanium
SMILESC=CCCCCC(=O)N(C)CC[N+](CC)(CC)CCO
InChIInChI=1S/C16H33N2O2/c1-5-8-9-10-11-16(20)17(4)12-13-18(6-2,7-3)14-15-19/h5,19H,1,6-15H2,2-4H3/q+1
InChIKeyNHOAABCEEDQBGB-UHFFFAOYSA-N
XLogP2.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.45
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl-dimethyl-[2-[methyl(oct-7-enoyl)amino]ethyl]azanium
CID 101277775
2-[[(E)-dec-2-enoyl]-methylamino]ethyl-diethyl-(2-hydroxyethyl)azanium
CID 101277835
2-[[(E)-dec-6-enoyl]-ethylamino]ethyl-diethyl-(2-hydroxyethyl)azanium
CID 101277865
4-[methyl(undec-10-enoyl)amino]butanoic acid
CID 10016696
N-methyl-N-pent-4-enylpropanamide
CID 115640317
2-[[(E)-dec-4-enoyl]-methylamino]ethyl-(2-hydroxyethyl)-dimethylazanium
CID 101277785
lithium 2-[methyl(oct-7-enoyl)amino]acetate
CID 102117359
5-hydroxy-N-(3-hydroxypropyl)-N-methylpentanamide
CID 139993140
N,N-bis(2-hydroxyethyl)hex-5-enamide
CID 58150290
N,N-dimethyldec-9-enamide;(E)-N,N-dimethyldodec-9-enamide;(E)-N,N-dimethyltetradec-9-enamide
CID 159955507
1-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium
CID 101276062
N-(3-hydroxypropyl)-N-methyldecanamide
CID 59366231

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[hept-6-enoyl(methyl)amino]ethyl]-(2-hydroxyethyl)azanium?
The IUPAC name of diethyl-[2-[hept-6-enoyl(methyl)amino]ethyl]-(2-hydroxyethyl)azanium (CID 101277821) is diethyl-[2-[hept-6-enoyl(methyl)amino]ethyl]-(2-hydroxyethyl)azanium.
What is the SMILES notation for diethyl-[2-[hept-6-enoyl(methyl)amino]ethyl]-(2-hydroxyethyl)azanium?
The canonical SMILES for diethyl-[2-[hept-6-enoyl(methyl)amino]ethyl]-(2-hydroxyethyl)azanium is C=CCCCCC(=O)N(C)CC[N+](CC)(CC)CCO.
What is the InChIKey of diethyl-[2-[hept-6-enoyl(methyl)amino]ethyl]-(2-hydroxyethyl)azanium?
The InChIKey is NHOAABCEEDQBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N2O2/c1-5-8-9-10-11-16(20)17(4)12-13-18(6-2,7-3)14-15-19/h5,19H,1,6-15H2,2-4H3/q+1.
What are the key properties of diethyl-[2-[hept-6-enoyl(methyl)amino]ethyl]-(2-hydroxyethyl)azanium?
diethyl-[2-[hept-6-enoyl(methyl)amino]ethyl]-(2-hydroxyethyl)azanium has a molecular weight of 285.45 g/mol, XLogP of 2.04, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[hept-6-enoyl(methyl)amino]ethyl]-(2-hydroxyethyl)azanium is sourced from PubChem (CID 101277821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).