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

C20H34N2O2 — CID 131853623

IUPAC3-dodecyl-2,5-bis(methylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCCC1=C(NC)C(=O)C=C(NC)C1=O
InChIInChI=1S/C20H34N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-16-19(22-3)18(23)15-17(21-2)20(16)24/h15,21-22H,4-14H2,1-3H3
InChIKeySBVLAPNSVYTJPJ-UHFFFAOYSA-N
MW334.50 g/mol
LogP4.03
Rot. Bonds13

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

3-dodecyl-2,5-bis(methylamino)cyclohexa-2,5-diene-1,4-dione (PubChem CID 131853623) has the molecular formula C20H34N2O2 and a molecular weight of 334.50 g/mol. Its IUPAC name is 3-dodecyl-2,5-bis(methylamino)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-dodecyl-2,5-bis(methylamino)cyclohexa-2,5-diene-1,4-dione
PubChem CID131853623
Molecular FormulaC20H34N2O2
Molecular Weight334.50 g/mol
Exact Mass334.26
IUPAC Name3-dodecyl-2,5-bis(methylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCCC1=C(NC)C(=O)C=C(NC)C1=O
InChIInChI=1S/C20H34N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-16-19(22-3)18(23)15-17(21-2)20(16)24/h15,21-22H,4-14H2,1-3H3
InChIKeySBVLAPNSVYTJPJ-UHFFFAOYSA-N
XLogP4.03
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.03
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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Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-2,5-bis(methylamino)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-dodecyl-2,5-bis(methylamino)cyclohexa-2,5-diene-1,4-dione (CID 131853623) is 3-dodecyl-2,5-bis(methylamino)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-dodecyl-2,5-bis(methylamino)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-dodecyl-2,5-bis(methylamino)cyclohexa-2,5-diene-1,4-dione is CCCCCCCCCCCCC1=C(NC)C(=O)C=C(NC)C1=O.
What is the InChIKey of 3-dodecyl-2,5-bis(methylamino)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is SBVLAPNSVYTJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-16-19(22-3)18(23)15-17(21-2)20(16)24/h15,21-22H,4-14H2,1-3H3.
What are the key properties of 3-dodecyl-2,5-bis(methylamino)cyclohexa-2,5-diene-1,4-dione?
3-dodecyl-2,5-bis(methylamino)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 334.50 g/mol, XLogP of 4.03, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-2,5-bis(methylamino)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 131853623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).