2-[10-(dimethylamino)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C21H35NO4 — CID 14852341

IUPAC2-[10-(dimethylamino)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCCN(C)C)=C(C)C1=O
InChIInChI=1S/C21H35NO4/c1-16-17(19(24)21(26-5)20(25-4)18(16)23)14-12-10-8-6-7-9-11-13-15-22(2)3/h6-15H2,1-5H3
InChIKeyFBWRIWJZZUAQGV-UHFFFAOYSA-N
MW365.51 g/mol
LogP4.03
Rot. Bonds13

About 2-[10-(dimethylamino)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2-[10-(dimethylamino)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 14852341) has the molecular formula C21H35NO4 and a molecular weight of 365.51 g/mol. Its IUPAC name is 2-[10-(dimethylamino)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[10-(dimethylamino)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID14852341
Molecular FormulaC21H35NO4
Molecular Weight365.51 g/mol
Exact Mass365.26
IUPAC Name2-[10-(dimethylamino)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCCN(C)C)=C(C)C1=O
InChIInChI=1S/C21H35NO4/c1-16-17(19(24)21(26-5)20(25-4)18(16)23)14-12-10-8-6-7-9-11-13-15-22(2)3/h6-15H2,1-5H3
InChIKeyFBWRIWJZZUAQGV-UHFFFAOYSA-N
XLogP4.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[10-(dimethylamino)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[10-(dimethylamino)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 14852341) is 2-[10-(dimethylamino)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[10-(dimethylamino)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[10-(dimethylamino)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(CCCCCCCCCCN(C)C)=C(C)C1=O.
What is the InChIKey of 2-[10-(dimethylamino)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is FBWRIWJZZUAQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO4/c1-16-17(19(24)21(26-5)20(25-4)18(16)23)14-12-10-8-6-7-9-11-13-15-22(2)3/h6-15H2,1-5H3.
What are the key properties of 2-[10-(dimethylamino)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-[10-(dimethylamino)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 365.51 g/mol, XLogP of 4.03, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(dimethylamino)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 14852341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).