diethyl-bis[[[(E)-oct-5-enoyl]amino]methyl]azanium

C22H42N3O2+ — CID 102117912

IUPACdiethyl-bis[[[(E)-oct-5-enoyl]amino]methyl]azanium
SMILESCC/C=C/CCCC(=O)NC[N+](CC)(CC)CNC(=O)CCC/C=C/CC
InChIInChI=1S/C22H41N3O2/c1-5-9-11-13-15-17-21(26)23-19-25(7-3,8-4)20-24-22(27)18-16-14-12-10-6-2/h9-12H,5-8,13-20H2,1-4H3,(H-,23,24,26,27)/p+1/b11-9+,12-10+
InChIKeyXDYUXMQMSOEBGP-WGDLNXRISA-O
MW380.60 g/mol
LogP4.26
Rot. Bonds16

About diethyl-bis[[[(E)-oct-5-enoyl]amino]methyl]azanium

diethyl-bis[[[(E)-oct-5-enoyl]amino]methyl]azanium (PubChem CID 102117912) has the molecular formula C22H42N3O2+ and a molecular weight of 380.60 g/mol. Its IUPAC name is diethyl-bis[[[(E)-oct-5-enoyl]amino]methyl]azanium.

Molecular Properties

Compound Namediethyl-bis[[[(E)-oct-5-enoyl]amino]methyl]azanium
PubChem CID102117912
Molecular FormulaC22H42N3O2+
Molecular Weight380.60 g/mol
Exact Mass380.33
IUPAC Namediethyl-bis[[[(E)-oct-5-enoyl]amino]methyl]azanium
SMILESCC/C=C/CCCC(=O)NC[N+](CC)(CC)CNC(=O)CCC/C=C/CC
InChIInChI=1S/C22H41N3O2/c1-5-9-11-13-15-17-21(26)23-19-25(7-3,8-4)20-24-22(27)18-16-14-12-10-6-2/h9-12H,5-8,13-20H2,1-4H3,(H-,23,24,26,27)/p+1/b11-9+,12-10+
InChIKeyXDYUXMQMSOEBGP-WGDLNXRISA-O
XLogP4.26
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.60
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 53374375
(5Z,8Z,17Z)-N-(2-acetamidoethyl)icosa-5,8,11,14,17-pentaenamide
CID 90031560
N-(2-acetamidoethyl)icosa-5,8,11,14,17-pentaenamide
CID 140637385
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylsulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 140612585
(5Z,8Z,11Z,14Z,17Z)-N-(2-aminoethyl)icosa-5,8,11,14,17-pentaenamide
CID 86696154
S-[2-[[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl] ethanethioate
CID 71528458
(Z)-non-6-en-2-one
CID 11105450
5-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyldisulfanyl]ethylamino]-5-oxopentanoic acid
CID 71509691
2-[3-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoylamino]acetic acid
CID 144753909
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 53374072
ethyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]carbamate
CID 123489853
icosa-5,8,11,14,17-pentaenamide
CID 160981167

Frequently Asked Questions

What is the IUPAC name of diethyl-bis[[[(E)-oct-5-enoyl]amino]methyl]azanium?
The IUPAC name of diethyl-bis[[[(E)-oct-5-enoyl]amino]methyl]azanium (CID 102117912) is diethyl-bis[[[(E)-oct-5-enoyl]amino]methyl]azanium.
What is the SMILES notation for diethyl-bis[[[(E)-oct-5-enoyl]amino]methyl]azanium?
The canonical SMILES for diethyl-bis[[[(E)-oct-5-enoyl]amino]methyl]azanium is CC/C=C/CCCC(=O)NC[N+](CC)(CC)CNC(=O)CCC/C=C/CC.
What is the InChIKey of diethyl-bis[[[(E)-oct-5-enoyl]amino]methyl]azanium?
The InChIKey is XDYUXMQMSOEBGP-WGDLNXRISA-O. The full InChI is InChI=1S/C22H41N3O2/c1-5-9-11-13-15-17-21(26)23-19-25(7-3,8-4)20-24-22(27)18-16-14-12-10-6-2/h9-12H,5-8,13-20H2,1-4H3,(H-,23,24,26,27)/p+1/b11-9+,12-10+.
What are the key properties of diethyl-bis[[[(E)-oct-5-enoyl]amino]methyl]azanium?
diethyl-bis[[[(E)-oct-5-enoyl]amino]methyl]azanium has a molecular weight of 380.60 g/mol, XLogP of 4.26, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-bis[[[(E)-oct-5-enoyl]amino]methyl]azanium is sourced from PubChem (CID 102117912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).