1-[2-(diethylaminomethyl)imidazol-1-yl]-3,7,11-trimethyldodecane-2,3-diol

C23H45N3O2 — CID 139677200

IUPAC1-[2-(diethylaminomethyl)imidazol-1-yl]-3,7,11-trimethyldodecane-2,3-diol
SMILESCCN(CC)Cc1nccn1CC(O)C(C)(O)CCCC(C)CCCC(C)C
InChIInChI=1S/C23H45N3O2/c1-7-25(8-2)18-22-24-15-16-26(22)17-21(27)23(6,28)14-10-13-20(5)12-9-11-19(3)4/h15-16,19-21,27-28H,7-14,17-18H2,1-6H3
InChIKeyNSCZMFVBXPJAFR-UHFFFAOYSA-N
MW395.63 g/mol
LogP4.47
Rot. Bonds15

About 1-[2-(diethylaminomethyl)imidazol-1-yl]-3,7,11-trimethyldodecane-2,3-diol

1-[2-(diethylaminomethyl)imidazol-1-yl]-3,7,11-trimethyldodecane-2,3-diol (PubChem CID 139677200) has the molecular formula C23H45N3O2 and a molecular weight of 395.63 g/mol. Its IUPAC name is 1-[2-(diethylaminomethyl)imidazol-1-yl]-3,7,11-trimethyldodecane-2,3-diol.

Molecular Properties

Compound Name1-[2-(diethylaminomethyl)imidazol-1-yl]-3,7,11-trimethyldodecane-2,3-diol
PubChem CID139677200
Molecular FormulaC23H45N3O2
Molecular Weight395.63 g/mol
Exact Mass395.35
IUPAC Name1-[2-(diethylaminomethyl)imidazol-1-yl]-3,7,11-trimethyldodecane-2,3-diol
SMILESCCN(CC)Cc1nccn1CC(O)C(C)(O)CCCC(C)CCCC(C)C
InChIInChI=1S/C23H45N3O2/c1-7-25(8-2)18-22-24-15-16-26(22)17-21(27)23(6,28)14-10-13-20(5)12-9-11-19(3)4/h15-16,19-21,27-28H,7-14,17-18H2,1-6H3
InChIKeyNSCZMFVBXPJAFR-UHFFFAOYSA-N
XLogP4.47
TPSA61.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.63
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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cis-(2S,5R)-5-fluoro-6-imidazol-1-yl-2-methylcycloheptan-1-ol
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1-Imidazol-1-yldodecan-2-ol
CID 317475
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1-(1,2-Dihydroxypropyl)-3-hexadecylimidazolium bromide
CID 129850439
(2R)-1-(3-tetradecylimidazol-1-ium-1-yl)tetradecan-2-ol bromide
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(1-Propylimidazol-2-yl)-[3-(trifluoromethyl)cyclohexyl]methanol
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CID 105098503

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylaminomethyl)imidazol-1-yl]-3,7,11-trimethyldodecane-2,3-diol?
The IUPAC name of 1-[2-(diethylaminomethyl)imidazol-1-yl]-3,7,11-trimethyldodecane-2,3-diol (CID 139677200) is 1-[2-(diethylaminomethyl)imidazol-1-yl]-3,7,11-trimethyldodecane-2,3-diol.
What is the SMILES notation for 1-[2-(diethylaminomethyl)imidazol-1-yl]-3,7,11-trimethyldodecane-2,3-diol?
The canonical SMILES for 1-[2-(diethylaminomethyl)imidazol-1-yl]-3,7,11-trimethyldodecane-2,3-diol is CCN(CC)Cc1nccn1CC(O)C(C)(O)CCCC(C)CCCC(C)C.
What is the InChIKey of 1-[2-(diethylaminomethyl)imidazol-1-yl]-3,7,11-trimethyldodecane-2,3-diol?
The InChIKey is NSCZMFVBXPJAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N3O2/c1-7-25(8-2)18-22-24-15-16-26(22)17-21(27)23(6,28)14-10-13-20(5)12-9-11-19(3)4/h15-16,19-21,27-28H,7-14,17-18H2,1-6H3.
What are the key properties of 1-[2-(diethylaminomethyl)imidazol-1-yl]-3,7,11-trimethyldodecane-2,3-diol?
1-[2-(diethylaminomethyl)imidazol-1-yl]-3,7,11-trimethyldodecane-2,3-diol has a molecular weight of 395.63 g/mol, XLogP of 4.47, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylaminomethyl)imidazol-1-yl]-3,7,11-trimethyldodecane-2,3-diol is sourced from PubChem (CID 139677200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).