2,2-bis(octadeca-9,12-dienyl)-5-pyridin-4-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine

C47H78N2O2 — CID 123352686

IUPAC2,2-bis(octadeca-9,12-dienyl)-5-pyridin-4-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OC2CCN(c3ccncc3)CC2O1
InChIInChI=1S/C47H78N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-47(50-45-37-42-49(43-46(45)51-47)44-35-40-48-41-36-44)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,35-36,40-41,45-46H,3-10,15-16,21-34,37-39,42-43H2,1-2H3
InChIKeyBUFRKXXYGSYGAK-UHFFFAOYSA-N
MW703.15 g/mol
LogP14.18
Rot. Bonds31

About 2,2-bis(octadeca-9,12-dienyl)-5-pyridin-4-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine

2,2-bis(octadeca-9,12-dienyl)-5-pyridin-4-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine (PubChem CID 123352686) has the molecular formula C47H78N2O2 and a molecular weight of 703.15 g/mol. Its IUPAC name is 2,2-bis(octadeca-9,12-dienyl)-5-pyridin-4-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine.

Molecular Properties

Compound Name2,2-bis(octadeca-9,12-dienyl)-5-pyridin-4-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
PubChem CID123352686
Molecular FormulaC47H78N2O2
Molecular Weight703.15 g/mol
Exact Mass702.61
IUPAC Name2,2-bis(octadeca-9,12-dienyl)-5-pyridin-4-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OC2CCN(c3ccncc3)CC2O1
InChIInChI=1S/C47H78N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-47(50-45-37-42-49(43-46(45)51-47)44-35-40-48-41-36-44)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,35-36,40-41,45-46H,3-10,15-16,21-34,37-39,42-43H2,1-2H3
InChIKeyBUFRKXXYGSYGAK-UHFFFAOYSA-N
XLogP14.18
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.15
LogP ≤ 514.18
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'}

Analyze 2,2-bis(octadeca-9,12-dienyl)-5-pyridin-4-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine with MolForge

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Related Compounds

(3aR,7aS)-2,2-bis(octadeca-9,12-dienyl)-5-(2-pyridin-4-ylethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 123751987
6-methyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]azepine
CID 75152464
(3aS,6aS)-5-ethyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 123980382
(3aR,7aS)-5-[2-(1H-imidazol-5-yl)ethyl]-2,2-bis(octadeca-9,12-dienyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 123501964
2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;N,N-dimethylmethanamine
CID 143992121
2,2-bis(octadeca-9,12-dienyl)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-one
CID 76686174
(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraene-19,19-diol;5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine
CID 143992041
(3aS,5S,6R,7aS)-5,6-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 58069535
(3aS,6aS)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
CID 58069863
2-[(9Z,12Z)-icosa-9,12-dienyl]-5-methyl-2-[(5Z,8Z,11Z)-octadeca-5,8,11-trienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
CID 58069669
5-methyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepin-7-ol
CID 76686318
trimethyl-[2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]azanium chloride
CID 140625485

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(octadeca-9,12-dienyl)-5-pyridin-4-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine?
The IUPAC name of 2,2-bis(octadeca-9,12-dienyl)-5-pyridin-4-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine (CID 123352686) is 2,2-bis(octadeca-9,12-dienyl)-5-pyridin-4-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine.
What is the SMILES notation for 2,2-bis(octadeca-9,12-dienyl)-5-pyridin-4-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine?
The canonical SMILES for 2,2-bis(octadeca-9,12-dienyl)-5-pyridin-4-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine is CCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OC2CCN(c3ccncc3)CC2O1.
What is the InChIKey of 2,2-bis(octadeca-9,12-dienyl)-5-pyridin-4-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine?
The InChIKey is BUFRKXXYGSYGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H78N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-47(50-45-37-42-49(43-46(45)51-47)44-35-40-48-41-36-44)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,35-36,40-41,45-46H,3-10,15-16,21-34,37-39,42-43H2,1-2H3.
What are the key properties of 2,2-bis(octadeca-9,12-dienyl)-5-pyridin-4-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine?
2,2-bis(octadeca-9,12-dienyl)-5-pyridin-4-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine has a molecular weight of 703.15 g/mol, XLogP of 14.18, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(octadeca-9,12-dienyl)-5-pyridin-4-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine is sourced from PubChem (CID 123352686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).