2,14-bis(3-ethyl-5-hydroxy-2-sulfanylideneimidazol-1-yl)-2,14-dimethylpentadecane-6,10-dione

C27H44N4O4S2 — CID 91085390

IUPAC2,14-bis(3-ethyl-5-hydroxy-2-sulfanylideneimidazol-1-yl)-2,14-dimethylpentadecane-6,10-dione
SMILESCCn1cc(O)n(C(C)(C)CCCC(=O)CCCC(=O)CCCC(C)(C)n2c(O)cn(CC)c2=S)c1=S
InChIInChI=1S/C27H44N4O4S2/c1-7-28-18-22(34)30(24(28)36)26(3,4)16-10-14-20(32)12-9-13-21(33)15-11-17-27(5,6)31-23(35)19-29(8-2)25(31)37/h18-19,34-35H,7-17H2,1-6H3
InChIKeyCRIGWVQWOJUKSO-UHFFFAOYSA-N
MW552.81 g/mol
LogP6.62
Rot. Bonds16

About 2,14-bis(3-ethyl-5-hydroxy-2-sulfanylideneimidazol-1-yl)-2,14-dimethylpentadecane-6,10-dione

2,14-bis(3-ethyl-5-hydroxy-2-sulfanylideneimidazol-1-yl)-2,14-dimethylpentadecane-6,10-dione (PubChem CID 91085390) has the molecular formula C27H44N4O4S2 and a molecular weight of 552.81 g/mol. Its IUPAC name is 2,14-bis(3-ethyl-5-hydroxy-2-sulfanylideneimidazol-1-yl)-2,14-dimethylpentadecane-6,10-dione.

Molecular Properties

Compound Name2,14-bis(3-ethyl-5-hydroxy-2-sulfanylideneimidazol-1-yl)-2,14-dimethylpentadecane-6,10-dione
PubChem CID91085390
Molecular FormulaC27H44N4O4S2
Molecular Weight552.81 g/mol
Exact Mass552.28
IUPAC Name2,14-bis(3-ethyl-5-hydroxy-2-sulfanylideneimidazol-1-yl)-2,14-dimethylpentadecane-6,10-dione
SMILESCCn1cc(O)n(C(C)(C)CCCC(=O)CCCC(=O)CCCC(C)(C)n2c(O)cn(CC)c2=S)c1=S
InChIInChI=1S/C27H44N4O4S2/c1-7-28-18-22(34)30(24(28)36)26(3,4)16-10-14-20(32)12-9-13-21(33)15-11-17-27(5,6)31-23(35)19-29(8-2)25(31)37/h18-19,34-35H,7-17H2,1-6H3
InChIKeyCRIGWVQWOJUKSO-UHFFFAOYSA-N
XLogP6.62
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.81
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2,14-bis(3-ethyl-5-hydroxy-2-sulfanylideneimidazol-1-yl)-2,14-dimethylpentadecane-6,10-dione with MolForge

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Related Compounds

1-(3-ethyl-5-hydroxy-2-oxoimidazol-1-yl)-15-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2,14,14-tetramethylpentadecane-6,10-dione
CID 90971801
1-ethyl-3-[4-[3-[4-(3-ethyl-5-hydroxy-2-sulfanylideneimidazol-1-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]-4-hydroxyimidazole-2-thione
CID 91210294
1-(3-ethyl-5-hydroxy-2-oxoimidazol-1-yl)-3,3,12,12-tetramethylhexadecane-6,9-dione
CID 90932327
1-ethyl-3-[5-[3-[5-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-4-hydroxyimidazol-2-one
CID 90969532
1-ethyl-3-[4-[3-[3-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]-4-sulfanylimidazol-2-one
CID 90771667
8,8-dimethylnonan-4-one
CID 61481441
1,17-dihydroxy-3,3,15,15-tetramethylheptadecane-7,11-dione
CID 23431441
1-ethyl-3-[15-(3-ethyl-2,5-dioxoimidazolidin-1-yl)-2,2,14,14-tetramethyl-6,10-dioxopentadecyl]imidazolidine-2,4-dione
CID 23083858
N,N'-dicyano-3,3,15,15-tetramethyl-7,11-dioxoheptadecanediamide
CID 20631225
heptadecane-3,7,11,15-tetrone
CID 160942813
1-ethyl-3-[4-[3-[4-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-3,3-dimethylbutyl]sulfanylpropylsulfanyl]-2,2-dimethylbutyl]-4-sulfanylimidazole-2-thione
CID 91032092
3,3,15,15-tetramethyl-7,11-dioxoheptadecanedial
CID 23431384

Frequently Asked Questions

What is the IUPAC name of 2,14-bis(3-ethyl-5-hydroxy-2-sulfanylideneimidazol-1-yl)-2,14-dimethylpentadecane-6,10-dione?
The IUPAC name of 2,14-bis(3-ethyl-5-hydroxy-2-sulfanylideneimidazol-1-yl)-2,14-dimethylpentadecane-6,10-dione (CID 91085390) is 2,14-bis(3-ethyl-5-hydroxy-2-sulfanylideneimidazol-1-yl)-2,14-dimethylpentadecane-6,10-dione.
What is the SMILES notation for 2,14-bis(3-ethyl-5-hydroxy-2-sulfanylideneimidazol-1-yl)-2,14-dimethylpentadecane-6,10-dione?
The canonical SMILES for 2,14-bis(3-ethyl-5-hydroxy-2-sulfanylideneimidazol-1-yl)-2,14-dimethylpentadecane-6,10-dione is CCn1cc(O)n(C(C)(C)CCCC(=O)CCCC(=O)CCCC(C)(C)n2c(O)cn(CC)c2=S)c1=S.
What is the InChIKey of 2,14-bis(3-ethyl-5-hydroxy-2-sulfanylideneimidazol-1-yl)-2,14-dimethylpentadecane-6,10-dione?
The InChIKey is CRIGWVQWOJUKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O4S2/c1-7-28-18-22(34)30(24(28)36)26(3,4)16-10-14-20(32)12-9-13-21(33)15-11-17-27(5,6)31-23(35)19-29(8-2)25(31)37/h18-19,34-35H,7-17H2,1-6H3.
What are the key properties of 2,14-bis(3-ethyl-5-hydroxy-2-sulfanylideneimidazol-1-yl)-2,14-dimethylpentadecane-6,10-dione?
2,14-bis(3-ethyl-5-hydroxy-2-sulfanylideneimidazol-1-yl)-2,14-dimethylpentadecane-6,10-dione has a molecular weight of 552.81 g/mol, XLogP of 6.62, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,14-bis(3-ethyl-5-hydroxy-2-sulfanylideneimidazol-1-yl)-2,14-dimethylpentadecane-6,10-dione is sourced from PubChem (CID 91085390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).