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

C19H32N2O2 — CID 131859242

IUPAC2,5-bis(methylamino)-3-undecylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCC1=C(NC)C(=O)C=C(NC)C1=O
InChIInChI=1S/C19H32N2O2/c1-4-5-6-7-8-9-10-11-12-13-15-18(21-3)17(22)14-16(20-2)19(15)23/h14,20-21H,4-13H2,1-3H3
InChIKeyKAFNFPYZRYZFME-UHFFFAOYSA-N
MW320.48 g/mol
LogP3.64
Rot. Bonds12

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

2,5-bis(methylamino)-3-undecylcyclohexa-2,5-diene-1,4-dione (PubChem CID 131859242) has the molecular formula C19H32N2O2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 2,5-bis(methylamino)-3-undecylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis(methylamino)-3-undecylcyclohexa-2,5-diene-1,4-dione
PubChem CID131859242
Molecular FormulaC19H32N2O2
Molecular Weight320.48 g/mol
Exact Mass320.25
IUPAC Name2,5-bis(methylamino)-3-undecylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCC1=C(NC)C(=O)C=C(NC)C1=O
InChIInChI=1S/C19H32N2O2/c1-4-5-6-7-8-9-10-11-12-13-15-18(21-3)17(22)14-16(20-2)19(15)23/h14,20-21H,4-13H2,1-3H3
InChIKeyKAFNFPYZRYZFME-UHFFFAOYSA-N
XLogP3.64
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 53.64
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 2,5-bis(methylamino)-3-undecylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis(methylamino)-3-undecylcyclohexa-2,5-diene-1,4-dione (CID 131859242) is 2,5-bis(methylamino)-3-undecylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis(methylamino)-3-undecylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis(methylamino)-3-undecylcyclohexa-2,5-diene-1,4-dione is CCCCCCCCCCCC1=C(NC)C(=O)C=C(NC)C1=O.
What is the InChIKey of 2,5-bis(methylamino)-3-undecylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is KAFNFPYZRYZFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O2/c1-4-5-6-7-8-9-10-11-12-13-15-18(21-3)17(22)14-16(20-2)19(15)23/h14,20-21H,4-13H2,1-3H3.
What are the key properties of 2,5-bis(methylamino)-3-undecylcyclohexa-2,5-diene-1,4-dione?
2,5-bis(methylamino)-3-undecylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 320.48 g/mol, XLogP of 3.64, 12 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-undecylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 131859242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).