2-(9-cyclopropylnonyl)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine

C31H45NO2 — CID 19050328

IUPAC2-(9-cyclopropylnonyl)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine
SMILESCCCCCCCC1Oc2ccc(-c3ccc(CCCCCCCCCC4CC4)nc3)cc2O1
InChIInChI=1S/C31H45NO2/c1-2-3-4-8-13-16-31-33-29-22-20-26(23-30(29)34-31)27-19-21-28(32-24-27)15-12-10-7-5-6-9-11-14-25-17-18-25/h19-25,31H,2-18H2,1H3
InChIKeyWHCITAWGYCELRU-UHFFFAOYSA-N
MW463.71 g/mol
LogP9.28
Rot. Bonds17

About 2-(9-cyclopropylnonyl)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine

2-(9-cyclopropylnonyl)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine (PubChem CID 19050328) has the molecular formula C31H45NO2 and a molecular weight of 463.71 g/mol. Its IUPAC name is 2-(9-cyclopropylnonyl)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine.

Molecular Properties

Compound Name2-(9-cyclopropylnonyl)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine
PubChem CID19050328
Molecular FormulaC31H45NO2
Molecular Weight463.71 g/mol
Exact Mass463.35
IUPAC Name2-(9-cyclopropylnonyl)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine
SMILESCCCCCCCC1Oc2ccc(-c3ccc(CCCCCCCCCC4CC4)nc3)cc2O1
InChIInChI=1S/C31H45NO2/c1-2-3-4-8-13-16-31-33-29-22-20-26(23-30(29)34-31)27-19-21-28(32-24-27)15-12-10-7-5-6-9-11-14-25-17-18-25/h19-25,31H,2-18H2,1H3
InChIKeyWHCITAWGYCELRU-UHFFFAOYSA-N
XLogP9.28
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.71
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(6-cyclopropylhexoxy)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine
CID 19050316
2-(2-heptyl-1,3-benzodioxol-5-yl)-5-(4-heptylphenyl)pyrimidine
CID 19050398
5-[2-(9-cyclopropylnonyl)-1,3-benzodioxol-5-yl]-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)pyridine
CID 19050274
CID 19050471
CID 19050471
CID 19050258
CID 19050258
2-hexyl-5-(4-pentylphenyl)pyridine
CID 86160726
5-(4-hexylphenyl)-2-(4-octylcyclohexyl)pyridine
CID 19858862
4-[4-(6-heptyl-3-pyridinyl)phenyl]phenol
CID 18795249
3-heptyl-6-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]pyridazine
CID 139778532
5-bromo-2-(4-cyclopropylbutyl)pyridine
CID 71137385
5-heptyl-2-[4-[4-(4-pentylcyclohexyl)butyl]phenyl]pyridine
CID 154424950
5-decyl-2-[4-[4-(4-pentylcyclohexyl)butyl]phenyl]pyridine
CID 154424953

Frequently Asked Questions

What is the IUPAC name of 2-(9-cyclopropylnonyl)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine?
The IUPAC name of 2-(9-cyclopropylnonyl)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine (CID 19050328) is 2-(9-cyclopropylnonyl)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine.
What is the SMILES notation for 2-(9-cyclopropylnonyl)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine?
The canonical SMILES for 2-(9-cyclopropylnonyl)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine is CCCCCCCC1Oc2ccc(-c3ccc(CCCCCCCCCC4CC4)nc3)cc2O1.
What is the InChIKey of 2-(9-cyclopropylnonyl)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine?
The InChIKey is WHCITAWGYCELRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45NO2/c1-2-3-4-8-13-16-31-33-29-22-20-26(23-30(29)34-31)27-19-21-28(32-24-27)15-12-10-7-5-6-9-11-14-25-17-18-25/h19-25,31H,2-18H2,1H3.
What are the key properties of 2-(9-cyclopropylnonyl)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine?
2-(9-cyclopropylnonyl)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine has a molecular weight of 463.71 g/mol, XLogP of 9.28, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-cyclopropylnonyl)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine is sourced from PubChem (CID 19050328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).