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

C26H46N2O2 — CID 56619996

IUPAC2,5-bis[6-(ethylamino)-2-methylheptan-2-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCCNC(C)CCCC(C)(C)C1=CC(=O)C(C(C)(C)CCCC(C)NCC)=CC1=O
InChIInChI=1S/C26H46N2O2/c1-9-27-19(3)13-11-15-25(5,6)21-17-24(30)22(18-23(21)29)26(7,8)16-12-14-20(4)28-10-2/h17-20,27-28H,9-16H2,1-8H3
InChIKeySANLYTQXXCANCP-UHFFFAOYSA-N
MW418.67 g/mol
LogP5.38
Rot. Bonds14

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

2,5-bis[6-(ethylamino)-2-methylheptan-2-yl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 56619996) has the molecular formula C26H46N2O2 and a molecular weight of 418.67 g/mol. Its IUPAC name is 2,5-bis[6-(ethylamino)-2-methylheptan-2-yl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis[6-(ethylamino)-2-methylheptan-2-yl]cyclohexa-2,5-diene-1,4-dione
PubChem CID56619996
Molecular FormulaC26H46N2O2
Molecular Weight418.67 g/mol
Exact Mass418.36
IUPAC Name2,5-bis[6-(ethylamino)-2-methylheptan-2-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCCNC(C)CCCC(C)(C)C1=CC(=O)C(C(C)(C)CCCC(C)NCC)=CC1=O
InChIInChI=1S/C26H46N2O2/c1-9-27-19(3)13-11-15-25(5,6)21-17-24(30)22(18-23(21)29)26(7,8)16-12-14-20(4)28-10-2/h17-20,27-28H,9-16H2,1-8H3
InChIKeySANLYTQXXCANCP-UHFFFAOYSA-N
XLogP5.38
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.67
LogP ≤ 55.38
H-Bond Donors ≤ 52
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-(ethylamino)-2-methylheptan-2-yl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis[6-(ethylamino)-2-methylheptan-2-yl]cyclohexa-2,5-diene-1,4-dione (CID 56619996) is 2,5-bis[6-(ethylamino)-2-methylheptan-2-yl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis[6-(ethylamino)-2-methylheptan-2-yl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis[6-(ethylamino)-2-methylheptan-2-yl]cyclohexa-2,5-diene-1,4-dione is CCNC(C)CCCC(C)(C)C1=CC(=O)C(C(C)(C)CCCC(C)NCC)=CC1=O.
What is the InChIKey of 2,5-bis[6-(ethylamino)-2-methylheptan-2-yl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is SANLYTQXXCANCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N2O2/c1-9-27-19(3)13-11-15-25(5,6)21-17-24(30)22(18-23(21)29)26(7,8)16-12-14-20(4)28-10-2/h17-20,27-28H,9-16H2,1-8H3.
What are the key properties of 2,5-bis[6-(ethylamino)-2-methylheptan-2-yl]cyclohexa-2,5-diene-1,4-dione?
2,5-bis[6-(ethylamino)-2-methylheptan-2-yl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 418.67 g/mol, XLogP of 5.38, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[6-(ethylamino)-2-methylheptan-2-yl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 56619996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).