N-[1,3-bis(octadeca-9,12-dienoxy)propan-2-yl]-N',N'-dimethylethane-1,2-diamine

C43H82N2O2 — CID 75032592

IUPACN-[1,3-bis(octadeca-9,12-dienoxy)propan-2-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCCCCCC=CCC=CCCCCCCCCOCC(COCCCCCCCCC=CCC=CCCCCC)NCCN(C)C
InChIInChI=1S/C43H82N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-46-41-43(44-37-38-45(3)4)42-47-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43-44H,5-12,17-18,23-42H2,1-4H3
InChIKeyXBKVTQWMBXEGGZ-UHFFFAOYSA-N
MW659.14 g/mol
LogP12.17
Rot. Bonds38

About N-[1,3-bis(octadeca-9,12-dienoxy)propan-2-yl]-N',N'-dimethylethane-1,2-diamine

N-[1,3-bis(octadeca-9,12-dienoxy)propan-2-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 75032592) has the molecular formula C43H82N2O2 and a molecular weight of 659.14 g/mol. Its IUPAC name is N-[1,3-bis(octadeca-9,12-dienoxy)propan-2-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[1,3-bis(octadeca-9,12-dienoxy)propan-2-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID75032592
Molecular FormulaC43H82N2O2
Molecular Weight659.14 g/mol
Exact Mass658.64
IUPAC NameN-[1,3-bis(octadeca-9,12-dienoxy)propan-2-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCCCCCC=CCC=CCCCCCCCCOCC(COCCCCCCCCC=CCC=CCCCCC)NCCN(C)C
InChIInChI=1S/C43H82N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-46-41-43(44-37-38-45(3)4)42-47-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43-44H,5-12,17-18,23-42H2,1-4H3
InChIKeyXBKVTQWMBXEGGZ-UHFFFAOYSA-N
XLogP12.17
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.14
LogP ≤ 512.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1,3-bis(octadeca-9,12-dienoxy)propan-2-yl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[1,3-bis(octadeca-9,12-dienoxy)propan-2-yl]-N',N'-dimethylethane-1,2-diamine (CID 75032592) is N-[1,3-bis(octadeca-9,12-dienoxy)propan-2-yl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[1,3-bis(octadeca-9,12-dienoxy)propan-2-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[1,3-bis(octadeca-9,12-dienoxy)propan-2-yl]-N',N'-dimethylethane-1,2-diamine is CCCCCC=CCC=CCCCCCCCCOCC(COCCCCCCCCC=CCC=CCCCCC)NCCN(C)C.
What is the InChIKey of N-[1,3-bis(octadeca-9,12-dienoxy)propan-2-yl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is XBKVTQWMBXEGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H82N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-46-41-43(44-37-38-45(3)4)42-47-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43-44H,5-12,17-18,23-42H2,1-4H3.
What are the key properties of N-[1,3-bis(octadeca-9,12-dienoxy)propan-2-yl]-N',N'-dimethylethane-1,2-diamine?
N-[1,3-bis(octadeca-9,12-dienoxy)propan-2-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 659.14 g/mol, XLogP of 12.17, 38 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-bis(octadeca-9,12-dienoxy)propan-2-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 75032592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).