N,N-dimethyl-2-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanamide

C23H35NO3 — CID 121285152

IUPACN,N-dimethyl-2-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanamide
SMILESCCCCCCCCCC(=CC1=C(C)C(=O)C(C)=C(C)C1=O)C(=O)N(C)C
InChIInChI=1S/C23H35NO3/c1-7-8-9-10-11-12-13-14-19(23(27)24(5)6)15-20-18(4)21(25)16(2)17(3)22(20)26/h15H,7-14H2,1-6H3
InChIKeyIQYPTTRNFYNREA-UHFFFAOYSA-N
MW373.54 g/mol
LogP4.95
Rot. Bonds10

About N,N-dimethyl-2-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanamide

N,N-dimethyl-2-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanamide (PubChem CID 121285152) has the molecular formula C23H35NO3 and a molecular weight of 373.54 g/mol. Its IUPAC name is N,N-dimethyl-2-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanamide
PubChem CID121285152
Molecular FormulaC23H35NO3
Molecular Weight373.54 g/mol
Exact Mass373.26
IUPAC NameN,N-dimethyl-2-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanamide
SMILESCCCCCCCCCC(=CC1=C(C)C(=O)C(C)=C(C)C1=O)C(=O)N(C)C
InChIInChI=1S/C23H35NO3/c1-7-8-9-10-11-12-13-14-19(23(27)24(5)6)15-20-18(4)21(25)16(2)17(3)22(20)26/h15H,7-14H2,1-6H3
InChIKeyIQYPTTRNFYNREA-UHFFFAOYSA-N
XLogP4.95
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanamide?
The IUPAC name of N,N-dimethyl-2-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanamide (CID 121285152) is N,N-dimethyl-2-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanamide.
What is the SMILES notation for N,N-dimethyl-2-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanamide?
The canonical SMILES for N,N-dimethyl-2-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanamide is CCCCCCCCCC(=CC1=C(C)C(=O)C(C)=C(C)C1=O)C(=O)N(C)C.
What is the InChIKey of N,N-dimethyl-2-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanamide?
The InChIKey is IQYPTTRNFYNREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO3/c1-7-8-9-10-11-12-13-14-19(23(27)24(5)6)15-20-18(4)21(25)16(2)17(3)22(20)26/h15H,7-14H2,1-6H3.
What are the key properties of N,N-dimethyl-2-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanamide?
N,N-dimethyl-2-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanamide has a molecular weight of 373.54 g/mol, XLogP of 4.95, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanamide is sourced from PubChem (CID 121285152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).