2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-ethyl-N-(pyridin-4-ylmethyl)ethanamine

C49H84N2O2 — CID 58069767

IUPAC2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-ethyl-N-(pyridin-4-ylmethyl)ethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CCN(CC)Cc2ccncc2)O1
InChIInChI=1S/C49H84N2O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-49(41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2)52-46-48(53-49)39-44-51(6-3)45-47-37-42-50-43-38-47/h13-16,19-22,37-38,42-43,48H,4-12,17-18,23-36,39-41,44-46H2,1-3H3/b15-13-,16-14-,21-19-,22-20-
InChIKeySYAXHMYIRFOETJ-KWXKLSQISA-N
MW733.22 g/mol
LogP14.81
Rot. Bonds36

About 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-ethyl-N-(pyridin-4-ylmethyl)ethanamine

2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-ethyl-N-(pyridin-4-ylmethyl)ethanamine (PubChem CID 58069767) has the molecular formula C49H84N2O2 and a molecular weight of 733.22 g/mol. Its IUPAC name is 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-ethyl-N-(pyridin-4-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-ethyl-N-(pyridin-4-ylmethyl)ethanamine
PubChem CID58069767
Molecular FormulaC49H84N2O2
Molecular Weight733.22 g/mol
Exact Mass732.65
IUPAC Name2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-ethyl-N-(pyridin-4-ylmethyl)ethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CCN(CC)Cc2ccncc2)O1
InChIInChI=1S/C49H84N2O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-49(41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2)52-46-48(53-49)39-44-51(6-3)45-47-37-42-50-43-38-47/h13-16,19-22,37-38,42-43,48H,4-12,17-18,23-36,39-41,44-46H2,1-3H3/b15-13-,16-14-,21-19-,22-20-
InChIKeySYAXHMYIRFOETJ-KWXKLSQISA-N
XLogP14.81
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.22
LogP ≤ 514.81
H-Bond Donors ≤ 50
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 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-ethyl-N-(pyridin-4-ylmethyl)ethanamine?
The IUPAC name of 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-ethyl-N-(pyridin-4-ylmethyl)ethanamine (CID 58069767) is 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-ethyl-N-(pyridin-4-ylmethyl)ethanamine.
What is the SMILES notation for 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-ethyl-N-(pyridin-4-ylmethyl)ethanamine?
The canonical SMILES for 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-ethyl-N-(pyridin-4-ylmethyl)ethanamine is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CCN(CC)Cc2ccncc2)O1.
What is the InChIKey of 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-ethyl-N-(pyridin-4-ylmethyl)ethanamine?
The InChIKey is SYAXHMYIRFOETJ-KWXKLSQISA-N. The full InChI is InChI=1S/C49H84N2O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-49(41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2)52-46-48(53-49)39-44-51(6-3)45-47-37-42-50-43-38-47/h13-16,19-22,37-38,42-43,48H,4-12,17-18,23-36,39-41,44-46H2,1-3H3/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-ethyl-N-(pyridin-4-ylmethyl)ethanamine?
2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-ethyl-N-(pyridin-4-ylmethyl)ethanamine has a molecular weight of 733.22 g/mol, XLogP of 14.81, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-ethyl-N-(pyridin-4-ylmethyl)ethanamine is sourced from PubChem (CID 58069767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).