3-[1-(diethylamino)icos-11-en-3-yloxy]-N,N-diethylicos-11-en-1-amine

C48H96N2O — CID 73034967

IUPAC3-[1-(diethylamino)icos-11-en-3-yloxy]-N,N-diethylicos-11-en-1-amine
SMILESCCCCCCCCC=CCCCCCCCC(CCN(CC)CC)OC(CCCCCCCC=CCCCCCCCC)CCN(CC)CC
InChIInChI=1S/C48H96N2O/c1-7-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(43-45-49(9-3)10-4)51-48(44-46-50(11-5)12-6)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-8-2/h25-28,47-48H,7-24,29-46H2,1-6H3
InChIKeySWBMVTPNIBISKW-UHFFFAOYSA-N
MW717.31 g/mol
LogP15.28
Rot. Bonds42

About 3-[1-(diethylamino)icos-11-en-3-yloxy]-N,N-diethylicos-11-en-1-amine

3-[1-(diethylamino)icos-11-en-3-yloxy]-N,N-diethylicos-11-en-1-amine (PubChem CID 73034967) has the molecular formula C48H96N2O and a molecular weight of 717.31 g/mol. Its IUPAC name is 3-[1-(diethylamino)icos-11-en-3-yloxy]-N,N-diethylicos-11-en-1-amine.

Molecular Properties

Compound Name3-[1-(diethylamino)icos-11-en-3-yloxy]-N,N-diethylicos-11-en-1-amine
PubChem CID73034967
Molecular FormulaC48H96N2O
Molecular Weight717.31 g/mol
Exact Mass716.75
IUPAC Name3-[1-(diethylamino)icos-11-en-3-yloxy]-N,N-diethylicos-11-en-1-amine
SMILESCCCCCCCCC=CCCCCCCCC(CCN(CC)CC)OC(CCCCCCCC=CCCCCCCCC)CCN(CC)CC
InChIInChI=1S/C48H96N2O/c1-7-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(43-45-49(9-3)10-4)51-48(44-46-50(11-5)12-6)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-8-2/h25-28,47-48H,7-24,29-46H2,1-6H3
InChIKeySWBMVTPNIBISKW-UHFFFAOYSA-N
XLogP15.28
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds42
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.31
LogP ≤ 515.28
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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Related Compounds

3-[1-(diethylamino)icosan-3-yloxy]-N,N-diethylicosan-1-amine
CID 11600150
(Z)-3-[(Z)-1-[di(propan-2-yl)amino]icos-11-en-3-yl]oxy-N,N-di(propan-2-yl)icos-11-en-1-amine
CID 11672241
11-(20-hydroxyicos-18-en-10-yloxy)icos-2-en-1-ol
CID 57126628
(E)-N,N-diethylheptadec-9-en-1-amine
CID 102116407
(E)-N,N-diethylheptadec-4-en-1-amine
CID 102116402
16-tetratriacontan-16-yloxytetratriacontane
CID 91150918
6-tricosan-6-yloxytricosane
CID 57279617
(E)-N,N-diethylheptadec-13-en-1-amine
CID 102116411
4-icosan-4-yloxyicosane
CID 87313284
ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate
CID 171792492
(Z)-19-[(Z)-icos-11-en-2-yl]oxyicos-9-ene
CID 88819107
3-(diethylamino)propyl [(12Z,15Z)-henicosa-12,15-dien-3-yl] carbonate
CID 175912089

Frequently Asked Questions

What is the IUPAC name of 3-[1-(diethylamino)icos-11-en-3-yloxy]-N,N-diethylicos-11-en-1-amine?
The IUPAC name of 3-[1-(diethylamino)icos-11-en-3-yloxy]-N,N-diethylicos-11-en-1-amine (CID 73034967) is 3-[1-(diethylamino)icos-11-en-3-yloxy]-N,N-diethylicos-11-en-1-amine.
What is the SMILES notation for 3-[1-(diethylamino)icos-11-en-3-yloxy]-N,N-diethylicos-11-en-1-amine?
The canonical SMILES for 3-[1-(diethylamino)icos-11-en-3-yloxy]-N,N-diethylicos-11-en-1-amine is CCCCCCCCC=CCCCCCCCC(CCN(CC)CC)OC(CCCCCCCC=CCCCCCCCC)CCN(CC)CC.
What is the InChIKey of 3-[1-(diethylamino)icos-11-en-3-yloxy]-N,N-diethylicos-11-en-1-amine?
The InChIKey is SWBMVTPNIBISKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H96N2O/c1-7-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(43-45-49(9-3)10-4)51-48(44-46-50(11-5)12-6)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-8-2/h25-28,47-48H,7-24,29-46H2,1-6H3.
What are the key properties of 3-[1-(diethylamino)icos-11-en-3-yloxy]-N,N-diethylicos-11-en-1-amine?
3-[1-(diethylamino)icos-11-en-3-yloxy]-N,N-diethylicos-11-en-1-amine has a molecular weight of 717.31 g/mol, XLogP of 15.28, 42 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(diethylamino)icos-11-en-3-yloxy]-N,N-diethylicos-11-en-1-amine is sourced from PubChem (CID 73034967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).