2,5-bis(methylamino)-3-octadecylcyclohexa-2,5-diene-1,4-dione

C26H46N2O2 — CID 634494

IUPAC2,5-bis(methylamino)-3-octadecylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCCCCCCCCC1=C(NC)C(=O)C=C(NC)C1=O
InChIInChI=1S/C26H46N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28-3)24(29)21-23(27-2)26(22)30/h21,27-28H,4-20H2,1-3H3
InChIKeyHWSBICQSCBZWER-UHFFFAOYSA-N
MW418.67 g/mol
LogP6.37
Rot. Bonds19

About 2,5-bis(methylamino)-3-octadecylcyclohexa-2,5-diene-1,4-dione

2,5-bis(methylamino)-3-octadecylcyclohexa-2,5-diene-1,4-dione (PubChem CID 634494) has the molecular formula C26H46N2O2 and a molecular weight of 418.67 g/mol. Its IUPAC name is 2,5-bis(methylamino)-3-octadecylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis(methylamino)-3-octadecylcyclohexa-2,5-diene-1,4-dione
PubChem CID634494
Molecular FormulaC26H46N2O2
Molecular Weight418.67 g/mol
Exact Mass418.36
IUPAC Name2,5-bis(methylamino)-3-octadecylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCCCCCCCCC1=C(NC)C(=O)C=C(NC)C1=O
InChIInChI=1S/C26H46N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28-3)24(29)21-23(27-2)26(22)30/h21,27-28H,4-20H2,1-3H3
InChIKeyHWSBICQSCBZWER-UHFFFAOYSA-N
XLogP6.37
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.67
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

2-pentanoyl-5,6,7,8-tetrahydro-1H-quinolin-4-one
CID 44560612
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-(ethylamino)-3-fluoro-5-pentylcyclohexa-2,5-diene-1,4-dione
CID 177067639
3,6-Bis((2-aminoethyl)imino)-2-undecyl-1,4-cyclohexadiene-1,4-diol
CID 365091
3,6-Bis((2-mercaptoethyl)imino)-2-undecyl-1,4-cyclohexadiene-1,4-diol
CID 365092
3,5-Cyclohexadiene-1,2-dione, 3-heptadecyl-5-(pentylamino)-
CID 188191
2-Dodecyl-3-(methylamino)-5,6,7,8-tetrahydronaphthalene-1,4-dione
CID 91743842
4-hydroxy-6,7-dihydro-5H-quinolin-8-one
CID 56601522
5,6,7,8-tetrahydro-1H-cyclohepta[b]pyridine-4,9-dione
CID 68094220
4-[[7-Oxo-6-(propylamino)decyl]amino]-5-[3-oxo-2-(propylamino)hexyl]cyclohexa-3,5-diene-1,2-dione
CID 68223499
2,5-Bis(methylamino)-3-propylcyclohexa-2,5-diene-1,4-dione
CID 68393558
3-(8-Aminooctyl)-2-methoxy-5-(pentylamino)cyclohexa-2,5-diene-1,4-dione
CID 144606427
2-(butylamino)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-nitroso-3-pentylcyclohexa-2,5-diene-1,4-dione
CID 166654286

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(methylamino)-3-octadecylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis(methylamino)-3-octadecylcyclohexa-2,5-diene-1,4-dione (CID 634494) is 2,5-bis(methylamino)-3-octadecylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis(methylamino)-3-octadecylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis(methylamino)-3-octadecylcyclohexa-2,5-diene-1,4-dione is CCCCCCCCCCCCCCCCCCC1=C(NC)C(=O)C=C(NC)C1=O.
What is the InChIKey of 2,5-bis(methylamino)-3-octadecylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is HWSBICQSCBZWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28-3)24(29)21-23(27-2)26(22)30/h21,27-28H,4-20H2,1-3H3.
What are the key properties of 2,5-bis(methylamino)-3-octadecylcyclohexa-2,5-diene-1,4-dione?
2,5-bis(methylamino)-3-octadecylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 418.67 g/mol, XLogP of 6.37, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(methylamino)-3-octadecylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 634494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).