ethane;2,3,5-trimethyl-6-[3-(6-methyl-1H-benzimidazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione

C22H28N2O2 — CID 144710545

IUPACethane;2,3,5-trimethyl-6-[3-(6-methyl-1H-benzimidazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC.CC1=C(C)C(=O)C(CCCc2nc3ccc(C)cc3[nH]2)=C(C)C1=O
InChIInChI=1S/C20H22N2O2.C2H6/c1-11-8-9-16-17(10-11)22-18(21-16)7-5-6-15-14(4)19(23)12(2)13(3)20(15)24;1-2/h8-10H,5-7H2,1-4H3,(H,21,22);1-2H3
InChIKeyTYRDGLLPPMQYAK-UHFFFAOYSA-N
MW352.48 g/mol
LogP5.02
Rot. Bonds4

About ethane;2,3,5-trimethyl-6-[3-(6-methyl-1H-benzimidazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione

ethane;2,3,5-trimethyl-6-[3-(6-methyl-1H-benzimidazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 144710545) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is ethane;2,3,5-trimethyl-6-[3-(6-methyl-1H-benzimidazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Nameethane;2,3,5-trimethyl-6-[3-(6-methyl-1H-benzimidazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID144710545
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Nameethane;2,3,5-trimethyl-6-[3-(6-methyl-1H-benzimidazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC.CC1=C(C)C(=O)C(CCCc2nc3ccc(C)cc3[nH]2)=C(C)C1=O
InChIInChI=1S/C20H22N2O2.C2H6/c1-11-8-9-16-17(10-11)22-18(21-16)7-5-6-15-14(4)19(23)12(2)13(3)20(15)24;1-2/h8-10H,5-7H2,1-4H3,(H,21,22);1-2H3
InChIKeyTYRDGLLPPMQYAK-UHFFFAOYSA-N
XLogP5.02
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

6-methyl-2-(6-phenylhexyl)-1H-benzimidazole
CID 139625761
2-(6-methyl-1H-benzimidazol-2-yl)ethanamine;dihydrochloride
CID 19195701
N,N-dimethyl-2-(6-methyl-1H-benzimidazol-2-yl)ethanamine
CID 45040735
3-[2-(6-methyl-1H-benzimidazol-2-yl)ethylsulfonyl]propanoic acid
CID 82337233
N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]cyclopentanamine
CID 82336914
N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]cyclooctanamine
CID 82336932
6-methyl-2-[3-(6-methyl-3a,7a-dihydro-1H-benzimidazol-2-yl)propyl]-1H-benzimidazole
CID 145468255
4-ethoxy-N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]benzenesulfonamide
CID 20972147
2-butyl-6-(2-butyl-3H-benzimidazol-5-yl)-1H-benzimidazole
CID 101449351
1-(azepan-1-yl)-3-(6-methyl-1H-benzimidazol-2-yl)propan-1-one
CID 6501370
6-ethoxy-2-heptadecyl-1H-benzimidazole
CID 71336716
6-chloro-2-[6-(6-chloro-1H-benzimidazol-2-yl)hexyl]-1H-benzimidazole
CID 23276808

Frequently Asked Questions

What is the IUPAC name of ethane;2,3,5-trimethyl-6-[3-(6-methyl-1H-benzimidazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of ethane;2,3,5-trimethyl-6-[3-(6-methyl-1H-benzimidazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione (CID 144710545) is ethane;2,3,5-trimethyl-6-[3-(6-methyl-1H-benzimidazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for ethane;2,3,5-trimethyl-6-[3-(6-methyl-1H-benzimidazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for ethane;2,3,5-trimethyl-6-[3-(6-methyl-1H-benzimidazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione is CC.CC1=C(C)C(=O)C(CCCc2nc3ccc(C)cc3[nH]2)=C(C)C1=O.
What is the InChIKey of ethane;2,3,5-trimethyl-6-[3-(6-methyl-1H-benzimidazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is TYRDGLLPPMQYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2.C2H6/c1-11-8-9-16-17(10-11)22-18(21-16)7-5-6-15-14(4)19(23)12(2)13(3)20(15)24;1-2/h8-10H,5-7H2,1-4H3,(H,21,22);1-2H3.
What are the key properties of ethane;2,3,5-trimethyl-6-[3-(6-methyl-1H-benzimidazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione?
ethane;2,3,5-trimethyl-6-[3-(6-methyl-1H-benzimidazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 352.48 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,3,5-trimethyl-6-[3-(6-methyl-1H-benzimidazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 144710545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).