2,5-dimethyl-3-(methylamino)-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-1,4-dione

C21H31NO2 — CID 163132614

IUPAC2,5-dimethyl-3-(methylamino)-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-1,4-dione
SMILESCNC1=C(C)C(=O)C2=C(C1=O)C(C)CCC2C(C)CCC=C(C)C
InChIInChI=1S/C21H31NO2/c1-12(2)8-7-9-13(3)16-11-10-14(4)17-18(16)20(23)15(5)19(22-6)21(17)24/h8,13-14,16,22H,7,9-11H2,1-6H3
InChIKeyGSORFRNXLQSJIO-UHFFFAOYSA-N
MW329.48 g/mol
LogP4.36
Rot. Bonds5

About 2,5-dimethyl-3-(methylamino)-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-1,4-dione

2,5-dimethyl-3-(methylamino)-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-1,4-dione (PubChem CID 163132614) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is 2,5-dimethyl-3-(methylamino)-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-1,4-dione.

Molecular Properties

Compound Name2,5-dimethyl-3-(methylamino)-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-1,4-dione
PubChem CID163132614
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name2,5-dimethyl-3-(methylamino)-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-1,4-dione
SMILESCNC1=C(C)C(=O)C2=C(C1=O)C(C)CCC2C(C)CCC=C(C)C
InChIInChI=1S/C21H31NO2/c1-12(2)8-7-9-13(3)16-11-10-14(4)17-18(16)20(23)15(5)19(22-6)21(17)24/h8,13-14,16,22H,7,9-11H2,1-6H3
InChIKeyGSORFRNXLQSJIO-UHFFFAOYSA-N
XLogP4.36
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3-(methylamino)-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-1,4-dione?
The IUPAC name of 2,5-dimethyl-3-(methylamino)-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-1,4-dione (CID 163132614) is 2,5-dimethyl-3-(methylamino)-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-1,4-dione.
What is the SMILES notation for 2,5-dimethyl-3-(methylamino)-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-1,4-dione?
The canonical SMILES for 2,5-dimethyl-3-(methylamino)-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-1,4-dione is CNC1=C(C)C(=O)C2=C(C1=O)C(C)CCC2C(C)CCC=C(C)C.
What is the InChIKey of 2,5-dimethyl-3-(methylamino)-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-1,4-dione?
The InChIKey is GSORFRNXLQSJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2/c1-12(2)8-7-9-13(3)16-11-10-14(4)17-18(16)20(23)15(5)19(22-6)21(17)24/h8,13-14,16,22H,7,9-11H2,1-6H3.
What are the key properties of 2,5-dimethyl-3-(methylamino)-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-1,4-dione?
2,5-dimethyl-3-(methylamino)-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-1,4-dione has a molecular weight of 329.48 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3-(methylamino)-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-1,4-dione is sourced from PubChem (CID 163132614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).