2,3,5-trimethyl-6-(1-pyridin-3-ylheptyl)cyclohexa-2,5-diene-1,4-dione

C21H27NO2 — CID 14277780

IUPAC2,3,5-trimethyl-6-(1-pyridin-3-ylheptyl)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCC(C1=C(C)C(=O)C(C)=C(C)C1=O)c1cccnc1
InChIInChI=1S/C21H27NO2/c1-5-6-7-8-11-18(17-10-9-12-22-13-17)19-16(4)20(23)14(2)15(3)21(19)24/h9-10,12-13,18H,5-8,11H2,1-4H3
InChIKeyMHQOLAHBVMQEIB-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.94
Rot. Bonds7

About 2,3,5-trimethyl-6-(1-pyridin-3-ylheptyl)cyclohexa-2,5-diene-1,4-dione

2,3,5-trimethyl-6-(1-pyridin-3-ylheptyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 14277780) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-(1-pyridin-3-ylheptyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trimethyl-6-(1-pyridin-3-ylheptyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID14277780
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name2,3,5-trimethyl-6-(1-pyridin-3-ylheptyl)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCC(C1=C(C)C(=O)C(C)=C(C)C1=O)c1cccnc1
InChIInChI=1S/C21H27NO2/c1-5-6-7-8-11-18(17-10-9-12-22-13-17)19-16(4)20(23)14(2)15(3)21(19)24/h9-10,12-13,18H,5-8,11H2,1-4H3
InChIKeyMHQOLAHBVMQEIB-UHFFFAOYSA-N
XLogP4.94
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-6-(1-pyridin-3-ylheptyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trimethyl-6-(1-pyridin-3-ylheptyl)cyclohexa-2,5-diene-1,4-dione (CID 14277780) is 2,3,5-trimethyl-6-(1-pyridin-3-ylheptyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trimethyl-6-(1-pyridin-3-ylheptyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trimethyl-6-(1-pyridin-3-ylheptyl)cyclohexa-2,5-diene-1,4-dione is CCCCCCC(C1=C(C)C(=O)C(C)=C(C)C1=O)c1cccnc1.
What is the InChIKey of 2,3,5-trimethyl-6-(1-pyridin-3-ylheptyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is MHQOLAHBVMQEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-5-6-7-8-11-18(17-10-9-12-22-13-17)19-16(4)20(23)14(2)15(3)21(19)24/h9-10,12-13,18H,5-8,11H2,1-4H3.
What are the key properties of 2,3,5-trimethyl-6-(1-pyridin-3-ylheptyl)cyclohexa-2,5-diene-1,4-dione?
2,3,5-trimethyl-6-(1-pyridin-3-ylheptyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 325.45 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-6-(1-pyridin-3-ylheptyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 14277780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).