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

C21H35NO4 — CID 70375005

IUPAC2-[6-(dimethylamino)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCC(CCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O)N(C)C
InChIInChI=1S/C21H35NO4/c1-7-8-12-16(22(3)4)13-10-9-11-14-17-15(2)18(23)20(25-5)21(26-6)19(17)24/h16H,7-14H2,1-6H3
InChIKeyMKWTWULUMPQEJG-UHFFFAOYSA-N
MW365.51 g/mol
LogP4.03
Rot. Bonds12

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

2-[6-(dimethylamino)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 70375005) has the molecular formula C21H35NO4 and a molecular weight of 365.51 g/mol. Its IUPAC name is 2-[6-(dimethylamino)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[6-(dimethylamino)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID70375005
Molecular FormulaC21H35NO4
Molecular Weight365.51 g/mol
Exact Mass365.26
IUPAC Name2-[6-(dimethylamino)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCC(CCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O)N(C)C
InChIInChI=1S/C21H35NO4/c1-7-8-12-16(22(3)4)13-10-9-11-14-17-15(2)18(23)20(25-5)21(26-6)19(17)24/h16H,7-14H2,1-6H3
InChIKeyMKWTWULUMPQEJG-UHFFFAOYSA-N
XLogP4.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
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-[6-(dimethylamino)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[6-(dimethylamino)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 70375005) is 2-[6-(dimethylamino)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[6-(dimethylamino)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[6-(dimethylamino)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is CCCCC(CCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O)N(C)C.
What is the InChIKey of 2-[6-(dimethylamino)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is MKWTWULUMPQEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO4/c1-7-8-12-16(22(3)4)13-10-9-11-14-17-15(2)18(23)20(25-5)21(26-6)19(17)24/h16H,7-14H2,1-6H3.
What are the key properties of 2-[6-(dimethylamino)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-[6-(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, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(dimethylamino)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 70375005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).