3,4-di(cyclooctyl)-2,3,4,5-tetrahydropyridine

C21H37N — CID 54493704

IUPAC3,4-di(cyclooctyl)-2,3,4,5-tetrahydropyridine
SMILESC1=NCC(C2CCCCCCC2)C(C2CCCCCCC2)C1
InChIInChI=1S/C21H37N/c1-3-7-11-18(12-8-4-1)20-15-16-22-17-21(20)19-13-9-5-2-6-10-14-19/h16,18-21H,1-15,17H2
InChIKeyKZGZAIVLIBQVPT-UHFFFAOYSA-N
MW303.53 g/mol
LogP6.41
Rot. Bonds2

About 3,4-di(cyclooctyl)-2,3,4,5-tetrahydropyridine

3,4-di(cyclooctyl)-2,3,4,5-tetrahydropyridine (PubChem CID 54493704) has the molecular formula C21H37N and a molecular weight of 303.53 g/mol. Its IUPAC name is 3,4-di(cyclooctyl)-2,3,4,5-tetrahydropyridine.

Molecular Properties

Compound Name3,4-di(cyclooctyl)-2,3,4,5-tetrahydropyridine
PubChem CID54493704
Molecular FormulaC21H37N
Molecular Weight303.53 g/mol
Exact Mass303.29
IUPAC Name3,4-di(cyclooctyl)-2,3,4,5-tetrahydropyridine
SMILESC1=NCC(C2CCCCCCC2)C(C2CCCCCCC2)C1
InChIInChI=1S/C21H37N/c1-3-7-11-18(12-8-4-1)20-15-16-22-17-21(20)19-13-9-5-2-6-10-14-19/h16,18-21H,1-15,17H2
InChIKeyKZGZAIVLIBQVPT-UHFFFAOYSA-N
XLogP6.41
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.53
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-cyclohexyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
CID 59124996
4,4a,5,6,7,8,9,9a-octahydro-1H-pyrido[3,4-c]azepine
CID 67071102
4,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene
CID 123938044
2-cyclooctylcyclohexan-1-ol
CID 22359607
(1R)-2-cyclohexylcyclohexan-1-ol
CID 130125210
(4aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
CID 58427678
cyclohexylcycloheptane
CID 524589
cyclononylcycloicosane
CID 123187062
benzene;cyclohexylcyclohexane
CID 160520949
(2-cyclopropylcyclobutyl)cyclopentane
CID 54374966
5-cycloheptyl-4,5-dihydro-1H-pyrazole
CID 19067961
3,4,4a,5,8,8a-hexahydro-1,7-naphthyridine
CID 173072356

Frequently Asked Questions

What is the IUPAC name of 3,4-di(cyclooctyl)-2,3,4,5-tetrahydropyridine?
The IUPAC name of 3,4-di(cyclooctyl)-2,3,4,5-tetrahydropyridine (CID 54493704) is 3,4-di(cyclooctyl)-2,3,4,5-tetrahydropyridine.
What is the SMILES notation for 3,4-di(cyclooctyl)-2,3,4,5-tetrahydropyridine?
The canonical SMILES for 3,4-di(cyclooctyl)-2,3,4,5-tetrahydropyridine is C1=NCC(C2CCCCCCC2)C(C2CCCCCCC2)C1.
What is the InChIKey of 3,4-di(cyclooctyl)-2,3,4,5-tetrahydropyridine?
The InChIKey is KZGZAIVLIBQVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N/c1-3-7-11-18(12-8-4-1)20-15-16-22-17-21(20)19-13-9-5-2-6-10-14-19/h16,18-21H,1-15,17H2.
What are the key properties of 3,4-di(cyclooctyl)-2,3,4,5-tetrahydropyridine?
3,4-di(cyclooctyl)-2,3,4,5-tetrahydropyridine has a molecular weight of 303.53 g/mol, XLogP of 6.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-di(cyclooctyl)-2,3,4,5-tetrahydropyridine is sourced from PubChem (CID 54493704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).