bis[2-(heptadec-8-enoxymethylamino)ethyl]-dimethylazanium

C42H86N3O2+ — CID 76837408

IUPACbis[2-(heptadec-8-enoxymethylamino)ethyl]-dimethylazanium
SMILESCCCCCCCCC=CCCCCCCCOCNCC[N+](C)(C)CCNCOCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C42H86N3O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-46-41-43-35-37-45(3,4)38-36-44-42-47-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,43-44H,5-18,23-42H2,1-4H3/q+1
InChIKeyFKIHPFHYJWLVTG-UHFFFAOYSA-N
MW665.17 g/mol
LogP11.48
Rot. Bonds40

About bis[2-(heptadec-8-enoxymethylamino)ethyl]-dimethylazanium

bis[2-(heptadec-8-enoxymethylamino)ethyl]-dimethylazanium (PubChem CID 76837408) has the molecular formula C42H86N3O2+ and a molecular weight of 665.17 g/mol. Its IUPAC name is bis[2-(heptadec-8-enoxymethylamino)ethyl]-dimethylazanium.

Molecular Properties

Compound Namebis[2-(heptadec-8-enoxymethylamino)ethyl]-dimethylazanium
PubChem CID76837408
Molecular FormulaC42H86N3O2+
Molecular Weight665.17 g/mol
Exact Mass664.67
IUPAC Namebis[2-(heptadec-8-enoxymethylamino)ethyl]-dimethylazanium
SMILESCCCCCCCCC=CCCCCCCCOCNCC[N+](C)(C)CCNCOCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C42H86N3O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-46-41-43-35-37-45(3,4)38-36-44-42-47-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,43-44H,5-18,23-42H2,1-4H3/q+1
InChIKeyFKIHPFHYJWLVTG-UHFFFAOYSA-N
XLogP11.48
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.17
LogP ≤ 511.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N'-[2-[[(E)-18-ethoxyoctadec-9-enyl]amino]ethyl]ethane-1,2-diamine
CID 6450523
[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] N-[2-(dimethylamino)ethyl]carbamate
CID 58069619
bis[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]-dimethylazanium
CID 58611470
N'-ethyl-N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]ethane-1,2-diamine
CID 58651711
3-[2-aminoethyl-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]amino]propyl-[(Z)-octadec-9-enyl]-(oxomethylidene)azanium
CID 59046398
N'-(2-aminoethyl)-N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]propane-1,3-diamine
CID 59117579
N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]-N'-methylethane-1,2-diamine
CID 59117592
N'-ethyl-N-(heptadec-8-enoxymethyl)-N'-[2-(heptadec-8-enoxymethylamino)ethyl]ethane-1,2-diamine
CID 72382787
N'-(2-aminoethyl)-N-(heptadec-8-enoxymethyl)-N'-[2-(heptadec-8-enoxymethylamino)ethyl]propane-1,3-diamine
CID 72521645
N-(heptadec-8-enoxymethyl)-N'-[2-(heptadec-8-enoxymethylamino)ethyl]-N'-methylethane-1,2-diamine
CID 72521651
N-[1,3-bis(octadeca-9,12-dienoxy)propan-2-yl]-N',N'-dimethylethane-1,2-diamine
CID 75032592
heptatriaconta-6,9,28,31-tetraen-19-yl N-[2-(dimethylamino)ethyl]carbamate
CID 76166323

Frequently Asked Questions

What is the IUPAC name of bis[2-(heptadec-8-enoxymethylamino)ethyl]-dimethylazanium?
The IUPAC name of bis[2-(heptadec-8-enoxymethylamino)ethyl]-dimethylazanium (CID 76837408) is bis[2-(heptadec-8-enoxymethylamino)ethyl]-dimethylazanium.
What is the SMILES notation for bis[2-(heptadec-8-enoxymethylamino)ethyl]-dimethylazanium?
The canonical SMILES for bis[2-(heptadec-8-enoxymethylamino)ethyl]-dimethylazanium is CCCCCCCCC=CCCCCCCCOCNCC[N+](C)(C)CCNCOCCCCCCCC=CCCCCCCCC.
What is the InChIKey of bis[2-(heptadec-8-enoxymethylamino)ethyl]-dimethylazanium?
The InChIKey is FKIHPFHYJWLVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H86N3O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-46-41-43-35-37-45(3,4)38-36-44-42-47-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,43-44H,5-18,23-42H2,1-4H3/q+1.
What are the key properties of bis[2-(heptadec-8-enoxymethylamino)ethyl]-dimethylazanium?
bis[2-(heptadec-8-enoxymethylamino)ethyl]-dimethylazanium has a molecular weight of 665.17 g/mol, XLogP of 11.48, 40 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(heptadec-8-enoxymethylamino)ethyl]-dimethylazanium is sourced from PubChem (CID 76837408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).