(5R)-1-[3-[(2E,5E)-6-cyclohepta-1,4,6-trien-1-ylhepta-2,5-dien-2-yl]oxypropyl]-3,5-dimethylpiperidine

C24H37NO — CID 143322450

IUPAC(5R)-1-[3-[(2E,5E)-6-cyclohepta-1,4,6-trien-1-ylhepta-2,5-dien-2-yl]oxypropyl]-3,5-dimethylpiperidine
SMILESC/C(=C\C/C=C(\C)C1=CCC=CC=C1)OCCCN1CC(C)C[C@@H](C)C1
InChIInChI=1S/C24H37NO/c1-20-17-21(2)19-25(18-20)15-10-16-26-23(4)12-9-11-22(3)24-13-7-5-6-8-14-24/h5-7,11-14,20-21H,8-10,15-19H2,1-4H3/b22-11+,23-12+/t20-,21?/m1/s1
InChIKeyYHTXCJSSSJSOMD-YJMIASIGSA-N
MW355.57 g/mol
LogP6.05
Rot. Bonds8

About (5R)-1-[3-[(2E,5E)-6-cyclohepta-1,4,6-trien-1-ylhepta-2,5-dien-2-yl]oxypropyl]-3,5-dimethylpiperidine

(5R)-1-[3-[(2E,5E)-6-cyclohepta-1,4,6-trien-1-ylhepta-2,5-dien-2-yl]oxypropyl]-3,5-dimethylpiperidine (PubChem CID 143322450) has the molecular formula C24H37NO and a molecular weight of 355.57 g/mol. Its IUPAC name is (5R)-1-[3-[(2E,5E)-6-cyclohepta-1,4,6-trien-1-ylhepta-2,5-dien-2-yl]oxypropyl]-3,5-dimethylpiperidine.

Molecular Properties

Compound Name(5R)-1-[3-[(2E,5E)-6-cyclohepta-1,4,6-trien-1-ylhepta-2,5-dien-2-yl]oxypropyl]-3,5-dimethylpiperidine
PubChem CID143322450
Molecular FormulaC24H37NO
Molecular Weight355.57 g/mol
Exact Mass355.29
IUPAC Name(5R)-1-[3-[(2E,5E)-6-cyclohepta-1,4,6-trien-1-ylhepta-2,5-dien-2-yl]oxypropyl]-3,5-dimethylpiperidine
SMILESC/C(=C\C/C=C(\C)C1=CCC=CC=C1)OCCCN1CC(C)C[C@@H](C)C1
InChIInChI=1S/C24H37NO/c1-20-17-21(2)19-25(18-20)15-10-16-26-23(4)12-9-11-22(3)24-13-7-5-6-8-14-24/h5-7,11-14,20-21H,8-10,15-19H2,1-4H3/b22-11+,23-12+/t20-,21?/m1/s1
InChIKeyYHTXCJSSSJSOMD-YJMIASIGSA-N
XLogP6.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.57
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-1-[3-[(2E,5E)-6-cyclohepta-1,4,6-trien-1-ylhepta-2,5-dien-2-yl]oxypropyl]-3,5-dimethylpiperidine?
The IUPAC name of (5R)-1-[3-[(2E,5E)-6-cyclohepta-1,4,6-trien-1-ylhepta-2,5-dien-2-yl]oxypropyl]-3,5-dimethylpiperidine (CID 143322450) is (5R)-1-[3-[(2E,5E)-6-cyclohepta-1,4,6-trien-1-ylhepta-2,5-dien-2-yl]oxypropyl]-3,5-dimethylpiperidine.
What is the SMILES notation for (5R)-1-[3-[(2E,5E)-6-cyclohepta-1,4,6-trien-1-ylhepta-2,5-dien-2-yl]oxypropyl]-3,5-dimethylpiperidine?
The canonical SMILES for (5R)-1-[3-[(2E,5E)-6-cyclohepta-1,4,6-trien-1-ylhepta-2,5-dien-2-yl]oxypropyl]-3,5-dimethylpiperidine is C/C(=C\C/C=C(\C)C1=CCC=CC=C1)OCCCN1CC(C)C[C@@H](C)C1.
What is the InChIKey of (5R)-1-[3-[(2E,5E)-6-cyclohepta-1,4,6-trien-1-ylhepta-2,5-dien-2-yl]oxypropyl]-3,5-dimethylpiperidine?
The InChIKey is YHTXCJSSSJSOMD-YJMIASIGSA-N. The full InChI is InChI=1S/C24H37NO/c1-20-17-21(2)19-25(18-20)15-10-16-26-23(4)12-9-11-22(3)24-13-7-5-6-8-14-24/h5-7,11-14,20-21H,8-10,15-19H2,1-4H3/b22-11+,23-12+/t20-,21?/m1/s1.
What are the key properties of (5R)-1-[3-[(2E,5E)-6-cyclohepta-1,4,6-trien-1-ylhepta-2,5-dien-2-yl]oxypropyl]-3,5-dimethylpiperidine?
(5R)-1-[3-[(2E,5E)-6-cyclohepta-1,4,6-trien-1-ylhepta-2,5-dien-2-yl]oxypropyl]-3,5-dimethylpiperidine has a molecular weight of 355.57 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[3-[(2E,5E)-6-cyclohepta-1,4,6-trien-1-ylhepta-2,5-dien-2-yl]oxypropyl]-3,5-dimethylpiperidine is sourced from PubChem (CID 143322450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).