4-[2-(1-docosyl-1H-pyridin-1-ium-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one

C35H56NO+ — CID 101018848

IUPAC4-[2-(1-docosyl-1H-pyridin-1-ium-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
SMILESCCCCCCCCCCCCCCCCCCCCCC[NH+]1C=CC(=CC=C2C=CC(=O)C=C2)C=C1
InChIInChI=1S/C35H55NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-36-31-28-34(29-32-36)23-22-33-24-26-35(37)27-25-33/h22-29,31-32H,2-21,30H2,1H3/p+1
InChIKeyGDQPMVOXJPWIKQ-UHFFFAOYSA-O
MW506.84 g/mol
LogP9.28
Rot. Bonds22

About 4-[2-(1-docosyl-1H-pyridin-1-ium-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one

4-[2-(1-docosyl-1H-pyridin-1-ium-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one (PubChem CID 101018848) has the molecular formula C35H56NO+ and a molecular weight of 506.84 g/mol. Its IUPAC name is 4-[2-(1-docosyl-1H-pyridin-1-ium-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[2-(1-docosyl-1H-pyridin-1-ium-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
PubChem CID101018848
Molecular FormulaC35H56NO+
Molecular Weight506.84 g/mol
Exact Mass506.44
IUPAC Name4-[2-(1-docosyl-1H-pyridin-1-ium-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
SMILESCCCCCCCCCCCCCCCCCCCCCC[NH+]1C=CC(=CC=C2C=CC(=O)C=C2)C=C1
InChIInChI=1S/C35H55NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-36-31-28-34(29-32-36)23-22-33-24-26-35(37)27-25-33/h22-29,31-32H,2-21,30H2,1H3/p+1
InChIKeyGDQPMVOXJPWIKQ-UHFFFAOYSA-O
XLogP9.28
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.84
LogP ≤ 59.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-docosyl-1H-pyridin-1-ium-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[2-(1-docosyl-1H-pyridin-1-ium-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one (CID 101018848) is 4-[2-(1-docosyl-1H-pyridin-1-ium-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[2-(1-docosyl-1H-pyridin-1-ium-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[2-(1-docosyl-1H-pyridin-1-ium-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one is CCCCCCCCCCCCCCCCCCCCCC[NH+]1C=CC(=CC=C2C=CC(=O)C=C2)C=C1.
What is the InChIKey of 4-[2-(1-docosyl-1H-pyridin-1-ium-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is GDQPMVOXJPWIKQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H55NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-36-31-28-34(29-32-36)23-22-33-24-26-35(37)27-25-33/h22-29,31-32H,2-21,30H2,1H3/p+1.
What are the key properties of 4-[2-(1-docosyl-1H-pyridin-1-ium-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one?
4-[2-(1-docosyl-1H-pyridin-1-ium-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 506.84 g/mol, XLogP of 9.28, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-docosyl-1H-pyridin-1-ium-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 101018848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).