(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

C49H82N2O2 — CID 123751987

IUPAC(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
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)O[C@H]2CCN(CCc3ccncc3)C[C@H]2O1
InChIInChI=1S/C49H82N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-49(40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)52-47-38-44-51(45-48(47)53-49)43-37-46-35-41-50-42-36-46/h11-14,17-20,35-36,41-42,47-48H,3-10,15-16,21-34,37-40,43-45H2,1-2H3/t47-,48+,49?/m0/s1
InChIKeyJXDWPYWWNSMSCA-PSBWKKGZSA-N
MW731.21 g/mol
LogP14.22
Rot. Bonds33

About (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

(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 (PubChem CID 123751987) has the molecular formula C49H82N2O2 and a molecular weight of 731.21 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123751987
Molecular FormulaC49H82N2O2
Molecular Weight731.21 g/mol
Exact Mass730.64
IUPAC Name(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
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)O[C@H]2CCN(CCc3ccncc3)C[C@H]2O1
InChIInChI=1S/C49H82N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-49(40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)52-47-38-44-51(45-48(47)53-49)43-37-46-35-41-50-42-36-46/h11-14,17-20,35-36,41-42,47-48H,3-10,15-16,21-34,37-40,43-45H2,1-2H3/t47-,48+,49?/m0/s1
InChIKeyJXDWPYWWNSMSCA-PSBWKKGZSA-N
XLogP14.22
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.21
LogP ≤ 514.22
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 (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 with MolForge

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Related Compounds

(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(octadeca-9,12-dienyl)-5-pyridin-4-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 123352686
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
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
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
(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
4-nonadec-10-enylpyridine
CID 71356376
2,2-bis(octadeca-9,12-dienyl)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-one
CID 76686174
2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-(pyridin-4-ylmethyl)ethanamine
CID 139380908
2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]-N-methyl-N-(pyridin-4-ylmethyl)ethanamine
CID 76686072
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)O[C@H]2CCN(CCc3ccncc3)C[C@H]2O1.
What is the InChIKey of (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?
The InChIKey is JXDWPYWWNSMSCA-PSBWKKGZSA-N. The full InChI is InChI=1S/C49H82N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-49(40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)52-47-38-44-51(45-48(47)53-49)43-37-46-35-41-50-42-36-46/h11-14,17-20,35-36,41-42,47-48H,3-10,15-16,21-34,37-40,43-45H2,1-2H3/t47-,48+,49?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 731.21 g/mol, XLogP of 14.22, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123751987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).