4-(12-methyltridecan-4-yl)-1,2,3,6-tetrahydropyridine

C19H37N — CID 71089025

IUPAC4-(12-methyltridecan-4-yl)-1,2,3,6-tetrahydropyridine
SMILESCCCC(CCCCCCCC(C)C)C1=CCNCC1
InChIInChI=1S/C19H37N/c1-4-10-18(19-13-15-20-16-14-19)12-9-7-5-6-8-11-17(2)3/h13,17-18,20H,4-12,14-16H2,1-3H3
InChIKeyNCCVCTBLJBGSQB-UHFFFAOYSA-N
MW279.51 g/mol
LogP5.71
Rot. Bonds11

About 4-(12-methyltridecan-4-yl)-1,2,3,6-tetrahydropyridine

4-(12-methyltridecan-4-yl)-1,2,3,6-tetrahydropyridine (PubChem CID 71089025) has the molecular formula C19H37N and a molecular weight of 279.51 g/mol. Its IUPAC name is 4-(12-methyltridecan-4-yl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-(12-methyltridecan-4-yl)-1,2,3,6-tetrahydropyridine
PubChem CID71089025
Molecular FormulaC19H37N
Molecular Weight279.51 g/mol
Exact Mass279.29
IUPAC Name4-(12-methyltridecan-4-yl)-1,2,3,6-tetrahydropyridine
SMILESCCCC(CCCCCCCC(C)C)C1=CCNCC1
InChIInChI=1S/C19H37N/c1-4-10-18(19-13-15-20-16-14-19)12-9-7-5-6-8-11-17(2)3/h13,17-18,20H,4-12,14-16H2,1-3H3
InChIKeyNCCVCTBLJBGSQB-UHFFFAOYSA-N
XLogP5.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.51
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-(12-methyltridecan-4-yl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-(12-methyltridecan-4-yl)-1,2,3,6-tetrahydropyridine (CID 71089025) is 4-(12-methyltridecan-4-yl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-(12-methyltridecan-4-yl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-(12-methyltridecan-4-yl)-1,2,3,6-tetrahydropyridine is CCCC(CCCCCCCC(C)C)C1=CCNCC1.
What is the InChIKey of 4-(12-methyltridecan-4-yl)-1,2,3,6-tetrahydropyridine?
The InChIKey is NCCVCTBLJBGSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N/c1-4-10-18(19-13-15-20-16-14-19)12-9-7-5-6-8-11-17(2)3/h13,17-18,20H,4-12,14-16H2,1-3H3.
What are the key properties of 4-(12-methyltridecan-4-yl)-1,2,3,6-tetrahydropyridine?
4-(12-methyltridecan-4-yl)-1,2,3,6-tetrahydropyridine has a molecular weight of 279.51 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(12-methyltridecan-4-yl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 71089025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).