N-(heptadec-8-enoxymethyl)-N'-[2-(heptadec-8-enoxymethylamino)ethyl]-N'-methylethane-1,2-diamine

C41H83N3O2 — CID 72521651

IUPACN-(heptadec-8-enoxymethyl)-N'-[2-(heptadec-8-enoxymethylamino)ethyl]-N'-methylethane-1,2-diamine
SMILESCCCCCCCCC=CCCCCCCCOCNCCN(C)CCNCOCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C41H83N3O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38-45-40-42-34-36-44(3)37-35-43-41-46-39-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,42-43H,4-17,22-41H2,1-3H3
InChIKeyOMGVKDGJHGUBDM-UHFFFAOYSA-N
MW650.13 g/mol
LogP11.34
Rot. Bonds40

About N-(heptadec-8-enoxymethyl)-N'-[2-(heptadec-8-enoxymethylamino)ethyl]-N'-methylethane-1,2-diamine

N-(heptadec-8-enoxymethyl)-N'-[2-(heptadec-8-enoxymethylamino)ethyl]-N'-methylethane-1,2-diamine (PubChem CID 72521651) has the molecular formula C41H83N3O2 and a molecular weight of 650.13 g/mol. Its IUPAC name is N-(heptadec-8-enoxymethyl)-N'-[2-(heptadec-8-enoxymethylamino)ethyl]-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-(heptadec-8-enoxymethyl)-N'-[2-(heptadec-8-enoxymethylamino)ethyl]-N'-methylethane-1,2-diamine
PubChem CID72521651
Molecular FormulaC41H83N3O2
Molecular Weight650.13 g/mol
Exact Mass649.65
IUPAC NameN-(heptadec-8-enoxymethyl)-N'-[2-(heptadec-8-enoxymethylamino)ethyl]-N'-methylethane-1,2-diamine
SMILESCCCCCCCCC=CCCCCCCCOCNCCN(C)CCNCOCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C41H83N3O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38-45-40-42-34-36-44(3)37-35-43-41-46-39-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,42-43H,4-17,22-41H2,1-3H3
InChIKeyOMGVKDGJHGUBDM-UHFFFAOYSA-N
XLogP11.34
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.13
LogP ≤ 511.34
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'}

Analyze N-(heptadec-8-enoxymethyl)-N'-[2-(heptadec-8-enoxymethylamino)ethyl]-N'-methylethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[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-(heptadec-8-enoxymethyl)-N'-[2-(heptadec-8-enoxymethylamino)ethyl]-N'-methylethane-1,2-diamine?
The IUPAC name of N-(heptadec-8-enoxymethyl)-N'-[2-(heptadec-8-enoxymethylamino)ethyl]-N'-methylethane-1,2-diamine (CID 72521651) is N-(heptadec-8-enoxymethyl)-N'-[2-(heptadec-8-enoxymethylamino)ethyl]-N'-methylethane-1,2-diamine.
What is the SMILES notation for N-(heptadec-8-enoxymethyl)-N'-[2-(heptadec-8-enoxymethylamino)ethyl]-N'-methylethane-1,2-diamine?
The canonical SMILES for N-(heptadec-8-enoxymethyl)-N'-[2-(heptadec-8-enoxymethylamino)ethyl]-N'-methylethane-1,2-diamine is CCCCCCCCC=CCCCCCCCOCNCCN(C)CCNCOCCCCCCCC=CCCCCCCCC.
What is the InChIKey of N-(heptadec-8-enoxymethyl)-N'-[2-(heptadec-8-enoxymethylamino)ethyl]-N'-methylethane-1,2-diamine?
The InChIKey is OMGVKDGJHGUBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H83N3O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38-45-40-42-34-36-44(3)37-35-43-41-46-39-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,42-43H,4-17,22-41H2,1-3H3.
What are the key properties of N-(heptadec-8-enoxymethyl)-N'-[2-(heptadec-8-enoxymethylamino)ethyl]-N'-methylethane-1,2-diamine?
N-(heptadec-8-enoxymethyl)-N'-[2-(heptadec-8-enoxymethylamino)ethyl]-N'-methylethane-1,2-diamine has a molecular weight of 650.13 g/mol, XLogP of 11.34, 40 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(heptadec-8-enoxymethyl)-N'-[2-(heptadec-8-enoxymethylamino)ethyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 72521651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).