N,N-diethyl-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine

C43H81NO2 — CID 58205090

IUPACN,N-diethyl-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(CN(CC)CC)OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C43H81NO2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-45-42-43(41-44(7-3)8-4)46-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h15-18,21-24,43H,5-14,19-20,25-42H2,1-4H3/b17-15-,18-16-,23-21-,24-22-
InChIKeyWWNMYEIIUSAUFU-MLLZQYMOSA-N
MW644.13 g/mol
LogP13.36
Rot. Bonds37

About N,N-diethyl-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine

N,N-diethyl-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine (PubChem CID 58205090) has the molecular formula C43H81NO2 and a molecular weight of 644.13 g/mol. Its IUPAC name is N,N-diethyl-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine.

Molecular Properties

Compound NameN,N-diethyl-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine
PubChem CID58205090
Molecular FormulaC43H81NO2
Molecular Weight644.13 g/mol
Exact Mass643.63
IUPAC NameN,N-diethyl-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(CN(CC)CC)OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C43H81NO2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-45-42-43(41-44(7-3)8-4)46-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h15-18,21-24,43H,5-14,19-20,25-42H2,1-4H3/b17-15-,18-16-,23-21-,24-22-
InChIKeyWWNMYEIIUSAUFU-MLLZQYMOSA-N
XLogP13.36
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.13
LogP ≤ 513.36
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-diethyl-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine?
The IUPAC name of N,N-diethyl-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine (CID 58205090) is N,N-diethyl-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine.
What is the SMILES notation for N,N-diethyl-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine?
The canonical SMILES for N,N-diethyl-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCOCC(CN(CC)CC)OCCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of N,N-diethyl-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine?
The InChIKey is WWNMYEIIUSAUFU-MLLZQYMOSA-N. The full InChI is InChI=1S/C43H81NO2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-45-42-43(41-44(7-3)8-4)46-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h15-18,21-24,43H,5-14,19-20,25-42H2,1-4H3/b17-15-,18-16-,23-21-,24-22-.
What are the key properties of N,N-diethyl-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine?
N,N-diethyl-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine has a molecular weight of 644.13 g/mol, XLogP of 13.36, 37 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-1-amine is sourced from PubChem (CID 58205090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).