N,N-dimethyl-2,3-bis(octadeca-9,12,15-trienoxy)propan-1-amine

C41H73NO2 — CID 73017516

IUPACN,N-dimethyl-2,3-bis(octadeca-9,12,15-trienoxy)propan-1-amine
SMILESCCC=CCC=CCC=CCCCCCCCCOCC(CN(C)C)OCCCCCCCCC=CCC=CCC=CCC
InChIInChI=1S/C41H73NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43-40-41(39-42(3)4)44-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7-10,13-16,19-22,41H,5-6,11-12,17-18,23-40H2,1-4H3
InChIKeyKHGRPHJXYWLEFQ-UHFFFAOYSA-N
MW612.04 g/mol
LogP12.13
Rot. Bonds33

About N,N-dimethyl-2,3-bis(octadeca-9,12,15-trienoxy)propan-1-amine

N,N-dimethyl-2,3-bis(octadeca-9,12,15-trienoxy)propan-1-amine (PubChem CID 73017516) has the molecular formula C41H73NO2 and a molecular weight of 612.04 g/mol. Its IUPAC name is N,N-dimethyl-2,3-bis(octadeca-9,12,15-trienoxy)propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-2,3-bis(octadeca-9,12,15-trienoxy)propan-1-amine
PubChem CID73017516
Molecular FormulaC41H73NO2
Molecular Weight612.04 g/mol
Exact Mass611.56
IUPAC NameN,N-dimethyl-2,3-bis(octadeca-9,12,15-trienoxy)propan-1-amine
SMILESCCC=CCC=CCC=CCCCCCCCCOCC(CN(C)C)OCCCCCCCCC=CCC=CCC=CCC
InChIInChI=1S/C41H73NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43-40-41(39-42(3)4)44-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7-10,13-16,19-22,41H,5-6,11-12,17-18,23-40H2,1-4H3
InChIKeyKHGRPHJXYWLEFQ-UHFFFAOYSA-N
XLogP12.13
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.04
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,N-dimethyl-2,3-bis(octadeca-9,12,15-trienoxy)propan-1-amine?
The IUPAC name of N,N-dimethyl-2,3-bis(octadeca-9,12,15-trienoxy)propan-1-amine (CID 73017516) is N,N-dimethyl-2,3-bis(octadeca-9,12,15-trienoxy)propan-1-amine.
What is the SMILES notation for N,N-dimethyl-2,3-bis(octadeca-9,12,15-trienoxy)propan-1-amine?
The canonical SMILES for N,N-dimethyl-2,3-bis(octadeca-9,12,15-trienoxy)propan-1-amine is CCC=CCC=CCC=CCCCCCCCCOCC(CN(C)C)OCCCCCCCCC=CCC=CCC=CCC.
What is the InChIKey of N,N-dimethyl-2,3-bis(octadeca-9,12,15-trienoxy)propan-1-amine?
The InChIKey is KHGRPHJXYWLEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H73NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43-40-41(39-42(3)4)44-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7-10,13-16,19-22,41H,5-6,11-12,17-18,23-40H2,1-4H3.
What are the key properties of N,N-dimethyl-2,3-bis(octadeca-9,12,15-trienoxy)propan-1-amine?
N,N-dimethyl-2,3-bis(octadeca-9,12,15-trienoxy)propan-1-amine has a molecular weight of 612.04 g/mol, XLogP of 12.13, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2,3-bis(octadeca-9,12,15-trienoxy)propan-1-amine is sourced from PubChem (CID 73017516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).