2,5-bis[6-(dimethylamino)-2-methylheptan-2-yl]cyclohexa-2,5-diene-1,4-dione

C26H46N2O2 — CID 56632926

IUPAC2,5-bis[6-(dimethylamino)-2-methylheptan-2-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCC(CCCC(C)(C)C1=CC(=O)C(C(C)(C)CCCC(C)N(C)C)=CC1=O)N(C)C
InChIInChI=1S/C26H46N2O2/c1-19(27(7)8)13-11-15-25(3,4)21-17-24(30)22(18-23(21)29)26(5,6)16-12-14-20(2)28(9)10/h17-20H,11-16H2,1-10H3
InChIKeyFXJINJHBZGTBTP-UHFFFAOYSA-N
MW418.67 g/mol
LogP5.28
Rot. Bonds12

About 2,5-bis[6-(dimethylamino)-2-methylheptan-2-yl]cyclohexa-2,5-diene-1,4-dione

2,5-bis[6-(dimethylamino)-2-methylheptan-2-yl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 56632926) has the molecular formula C26H46N2O2 and a molecular weight of 418.67 g/mol. Its IUPAC name is 2,5-bis[6-(dimethylamino)-2-methylheptan-2-yl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis[6-(dimethylamino)-2-methylheptan-2-yl]cyclohexa-2,5-diene-1,4-dione
PubChem CID56632926
Molecular FormulaC26H46N2O2
Molecular Weight418.67 g/mol
Exact Mass418.36
IUPAC Name2,5-bis[6-(dimethylamino)-2-methylheptan-2-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCC(CCCC(C)(C)C1=CC(=O)C(C(C)(C)CCCC(C)N(C)C)=CC1=O)N(C)C
InChIInChI=1S/C26H46N2O2/c1-19(27(7)8)13-11-15-25(3,4)21-17-24(30)22(18-23(21)29)26(5,6)16-12-14-20(2)28(9)10/h17-20H,11-16H2,1-10H3
InChIKeyFXJINJHBZGTBTP-UHFFFAOYSA-N
XLogP5.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.67
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[6-(dimethylamino)-2-methylheptan-2-yl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis[6-(dimethylamino)-2-methylheptan-2-yl]cyclohexa-2,5-diene-1,4-dione (CID 56632926) is 2,5-bis[6-(dimethylamino)-2-methylheptan-2-yl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis[6-(dimethylamino)-2-methylheptan-2-yl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis[6-(dimethylamino)-2-methylheptan-2-yl]cyclohexa-2,5-diene-1,4-dione is CC(CCCC(C)(C)C1=CC(=O)C(C(C)(C)CCCC(C)N(C)C)=CC1=O)N(C)C.
What is the InChIKey of 2,5-bis[6-(dimethylamino)-2-methylheptan-2-yl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is FXJINJHBZGTBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N2O2/c1-19(27(7)8)13-11-15-25(3,4)21-17-24(30)22(18-23(21)29)26(5,6)16-12-14-20(2)28(9)10/h17-20H,11-16H2,1-10H3.
What are the key properties of 2,5-bis[6-(dimethylamino)-2-methylheptan-2-yl]cyclohexa-2,5-diene-1,4-dione?
2,5-bis[6-(dimethylamino)-2-methylheptan-2-yl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 418.67 g/mol, XLogP of 5.28, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[6-(dimethylamino)-2-methylheptan-2-yl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 56632926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).