N'-ethyl-N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]ethane-1,2-diamine

C42H85N3O2 — CID 58651711

IUPACN'-ethyl-N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]ethane-1,2-diamine
SMILESCCCCCCCC/C=C\CCCCCCCOCNCCN(CC)CCNCOCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C42H85N3O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-46-41-43-35-37-45(6-3)38-36-44-42-47-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,43-44H,4-18,23-42H2,1-3H3/b21-19-,22-20-
InChIKeyXMSSJTKIUHXBGZ-WRBBJXAJSA-N
MW664.16 g/mol
LogP11.73
Rot. Bonds41

About N'-ethyl-N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]ethane-1,2-diamine

N'-ethyl-N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]ethane-1,2-diamine (PubChem CID 58651711) has the molecular formula C42H85N3O2 and a molecular weight of 664.16 g/mol. Its IUPAC name is N'-ethyl-N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-ethyl-N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]ethane-1,2-diamine
PubChem CID58651711
Molecular FormulaC42H85N3O2
Molecular Weight664.16 g/mol
Exact Mass663.66
IUPAC NameN'-ethyl-N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]ethane-1,2-diamine
SMILESCCCCCCCC/C=C\CCCCCCCOCNCCN(CC)CCNCOCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C42H85N3O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-46-41-43-35-37-45(6-3)38-36-44-42-47-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,43-44H,4-18,23-42H2,1-3H3/b21-19-,22-20-
InChIKeyXMSSJTKIUHXBGZ-WRBBJXAJSA-N
XLogP11.73
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.16
LogP ≤ 511.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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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
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
Bis[2-(heptadec-8-enoxymethylamino)ethyl]-dimethylazanium
CID 76837408

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]ethane-1,2-diamine?
The IUPAC name of N'-ethyl-N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]ethane-1,2-diamine (CID 58651711) is N'-ethyl-N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-ethyl-N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-ethyl-N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]ethane-1,2-diamine is CCCCCCCC/C=C\CCCCCCCOCNCCN(CC)CCNCOCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of N'-ethyl-N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]ethane-1,2-diamine?
The InChIKey is XMSSJTKIUHXBGZ-WRBBJXAJSA-N. The full InChI is InChI=1S/C42H85N3O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-46-41-43-35-37-45(6-3)38-36-44-42-47-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,43-44H,4-18,23-42H2,1-3H3/b21-19-,22-20-.
What are the key properties of N'-ethyl-N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]ethane-1,2-diamine?
N'-ethyl-N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]ethane-1,2-diamine has a molecular weight of 664.16 g/mol, XLogP of 11.73, 41 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 58651711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).