2,3-dimethoxy-5-methyl-6-[10-[methyl(pyridin-2-yl)amino]decyl]cyclohexa-2,5-diene-1,4-dione

C25H36N2O4 — CID 66764673

IUPAC2,3-dimethoxy-5-methyl-6-[10-[methyl(pyridin-2-yl)amino]decyl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCCN(C)c2ccccn2)=C(C)C1=O
InChIInChI=1S/C25H36N2O4/c1-19-20(23(29)25(31-4)24(30-3)22(19)28)15-11-9-7-5-6-8-10-14-18-27(2)21-16-12-13-17-26-21/h12-13,16-17H,5-11,14-15,18H2,1-4H3
InChIKeyUVRRDPHNMVHOGD-UHFFFAOYSA-N
MW428.57 g/mol
LogP5.00
Rot. Bonds14

About 2,3-dimethoxy-5-methyl-6-[10-[methyl(pyridin-2-yl)amino]decyl]cyclohexa-2,5-diene-1,4-dione

2,3-dimethoxy-5-methyl-6-[10-[methyl(pyridin-2-yl)amino]decyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 66764673) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is 2,3-dimethoxy-5-methyl-6-[10-[methyl(pyridin-2-yl)amino]decyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-dimethoxy-5-methyl-6-[10-[methyl(pyridin-2-yl)amino]decyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID66764673
Molecular FormulaC25H36N2O4
Molecular Weight428.57 g/mol
Exact Mass428.27
IUPAC Name2,3-dimethoxy-5-methyl-6-[10-[methyl(pyridin-2-yl)amino]decyl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCCN(C)c2ccccn2)=C(C)C1=O
InChIInChI=1S/C25H36N2O4/c1-19-20(23(29)25(31-4)24(30-3)22(19)28)15-11-9-7-5-6-8-10-14-18-27(2)21-16-12-13-17-26-21/h12-13,16-17H,5-11,14-15,18H2,1-4H3
InChIKeyUVRRDPHNMVHOGD-UHFFFAOYSA-N
XLogP5.00
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-dimethoxy-5-methyl-6-[10-[methyl(pyridin-2-yl)amino]decyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-dimethoxy-5-methyl-6-[10-[methyl(pyridin-2-yl)amino]decyl]cyclohexa-2,5-diene-1,4-dione (CID 66764673) is 2,3-dimethoxy-5-methyl-6-[10-[methyl(pyridin-2-yl)amino]decyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-dimethoxy-5-methyl-6-[10-[methyl(pyridin-2-yl)amino]decyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-dimethoxy-5-methyl-6-[10-[methyl(pyridin-2-yl)amino]decyl]cyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(CCCCCCCCCCN(C)c2ccccn2)=C(C)C1=O.
What is the InChIKey of 2,3-dimethoxy-5-methyl-6-[10-[methyl(pyridin-2-yl)amino]decyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is UVRRDPHNMVHOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O4/c1-19-20(23(29)25(31-4)24(30-3)22(19)28)15-11-9-7-5-6-8-10-14-18-27(2)21-16-12-13-17-26-21/h12-13,16-17H,5-11,14-15,18H2,1-4H3.
What are the key properties of 2,3-dimethoxy-5-methyl-6-[10-[methyl(pyridin-2-yl)amino]decyl]cyclohexa-2,5-diene-1,4-dione?
2,3-dimethoxy-5-methyl-6-[10-[methyl(pyridin-2-yl)amino]decyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 428.57 g/mol, XLogP of 5.00, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-methyl-6-[10-[methyl(pyridin-2-yl)amino]decyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 66764673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).