N'-(2-aminoethyl)-N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]propane-1,3-diamine

C43H88N4O2 — CID 59117579

IUPACN'-(2-aminoethyl)-N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]propane-1,3-diamine
SMILESCCCCCCCC/C=C\CCCCCCCOCNCCCN(CCN)CCNCOCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C43H88N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-40-48-42-45-35-33-37-47(38-34-44)39-36-46-43-49-41-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,45-46H,3-16,21-44H2,1-2H3/b19-17-,20-18-
InChIKeyOJOFLPZQUDRVNF-CLFAGFIQSA-N
MW693.20 g/mol
LogP11.06
Rot. Bonds43

About N'-(2-aminoethyl)-N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]propane-1,3-diamine

N'-(2-aminoethyl)-N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]propane-1,3-diamine (PubChem CID 59117579) has the molecular formula C43H88N4O2 and a molecular weight of 693.20 g/mol. Its IUPAC name is N'-(2-aminoethyl)-N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-(2-aminoethyl)-N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]propane-1,3-diamine
PubChem CID59117579
Molecular FormulaC43H88N4O2
Molecular Weight693.20 g/mol
Exact Mass692.69
IUPAC NameN'-(2-aminoethyl)-N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]propane-1,3-diamine
SMILESCCCCCCCC/C=C\CCCCCCCOCNCCCN(CCN)CCNCOCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C43H88N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-40-48-42-45-35-33-37-47(38-34-44)39-36-46-43-49-41-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,45-46H,3-16,21-44H2,1-2H3/b19-17-,20-18-
InChIKeyOJOFLPZQUDRVNF-CLFAGFIQSA-N
XLogP11.06
TPSA71.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.20
LogP ≤ 511.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]-3-[2-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethylamino]ethyl-propylamino]propanamide
CID 59117582
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
Bis[2-(heptadec-8-enoxymethylamino)ethyl]-dimethylazanium
CID 76837408
N',N'-dimethyl-N-[[(10Z,13Z)-nonadeca-10,13-dienoxy]methyl]propane-1,3-diamine
CID 88891161
3-aminopropyl-methyl-bis[2-[(Z)-octadec-9-enoxy]ethyl]azanium
CID 89258573
1,1-bis[1-[(Z)-octadec-9-enoxy]ethyl]piperazin-1-ium bromide
CID 90117754

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminoethyl)-N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]propane-1,3-diamine?
The IUPAC name of N'-(2-aminoethyl)-N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]propane-1,3-diamine (CID 59117579) is N'-(2-aminoethyl)-N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]propane-1,3-diamine.
What is the SMILES notation for N'-(2-aminoethyl)-N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]propane-1,3-diamine?
The canonical SMILES for N'-(2-aminoethyl)-N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]propane-1,3-diamine is CCCCCCCC/C=C\CCCCCCCOCNCCCN(CCN)CCNCOCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of N'-(2-aminoethyl)-N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]propane-1,3-diamine?
The InChIKey is OJOFLPZQUDRVNF-CLFAGFIQSA-N. The full InChI is InChI=1S/C43H88N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-40-48-42-45-35-33-37-47(38-34-44)39-36-46-43-49-41-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,45-46H,3-16,21-44H2,1-2H3/b19-17-,20-18-.
What are the key properties of N'-(2-aminoethyl)-N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]propane-1,3-diamine?
N'-(2-aminoethyl)-N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]propane-1,3-diamine has a molecular weight of 693.20 g/mol, XLogP of 11.06, 43 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-aminoethyl)-N-[[(Z)-heptadec-8-enoxy]methyl]-N'-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]propane-1,3-diamine is sourced from PubChem (CID 59117579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).