1-[[2-[(2-ethoxy-3-hexadecoxypropoxy)methyl]phenyl]methyl]-3-ethyl-2H-imidazole

C34H60N2O3 — CID 19743875

IUPAC1-[[2-[(2-ethoxy-3-hexadecoxypropoxy)methyl]phenyl]methyl]-3-ethyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCOCC(COCc1ccccc1CN1C=CN(CC)C1)OCC
InChIInChI=1S/C34H60N2O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-21-26-37-29-34(39-6-3)30-38-28-33-23-20-19-22-32(33)27-36-25-24-35(5-2)31-36/h19-20,22-25,34H,4-18,21,26-31H2,1-3H3
InChIKeyXLIWJZDQQVIOKF-UHFFFAOYSA-N
MW544.87 g/mol
LogP8.67
Rot. Bonds26

About 1-[[2-[(2-ethoxy-3-hexadecoxypropoxy)methyl]phenyl]methyl]-3-ethyl-2H-imidazole

1-[[2-[(2-ethoxy-3-hexadecoxypropoxy)methyl]phenyl]methyl]-3-ethyl-2H-imidazole (PubChem CID 19743875) has the molecular formula C34H60N2O3 and a molecular weight of 544.87 g/mol. Its IUPAC name is 1-[[2-[(2-ethoxy-3-hexadecoxypropoxy)methyl]phenyl]methyl]-3-ethyl-2H-imidazole.

Molecular Properties

Compound Name1-[[2-[(2-ethoxy-3-hexadecoxypropoxy)methyl]phenyl]methyl]-3-ethyl-2H-imidazole
PubChem CID19743875
Molecular FormulaC34H60N2O3
Molecular Weight544.87 g/mol
Exact Mass544.46
IUPAC Name1-[[2-[(2-ethoxy-3-hexadecoxypropoxy)methyl]phenyl]methyl]-3-ethyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCOCC(COCc1ccccc1CN1C=CN(CC)C1)OCC
InChIInChI=1S/C34H60N2O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-21-26-37-29-34(39-6-3)30-38-28-33-23-20-19-22-32(33)27-36-25-24-35(5-2)31-36/h19-20,22-25,34H,4-18,21,26-31H2,1-3H3
InChIKeyXLIWJZDQQVIOKF-UHFFFAOYSA-N
XLogP8.67
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.87
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]-5-methyl-2H-1,3-thiazole
CID 57293460
[(2-ethoxy-3-hexadecoxypropyl)sulfanyl-diphenylmethyl]benzene
CID 67724284
N-[[2-(pentoxymethyl)phenyl]methyl]cyclopropanamine
CID 62450085
N-[[2-(heptoxymethyl)phenyl]methyl]propan-2-amine
CID 63490911
1-[[4-[(2-ethoxy-3-hexadecoxypropoxy)methyl]phenyl]methyl]quinolin-1-ium
CID 19743831
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
1-(butoxymethyl)-2-(chloromethyl)benzene
CID 68968574
1-[4-(3-hexadecoxy-2-phenylmethoxypropoxy)butyl]azepane
CID 70484915
[(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene
CID 167022005
2-[(2-methoxyphenyl)methoxy]-3-octadecoxypropan-1-ol
CID 171481079
3-[6-(2-ethoxy-3-hexadecoxypropoxy)hexyl]-1,3-thiazol-3-ium
CID 70484290

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2-ethoxy-3-hexadecoxypropoxy)methyl]phenyl]methyl]-3-ethyl-2H-imidazole?
The IUPAC name of 1-[[2-[(2-ethoxy-3-hexadecoxypropoxy)methyl]phenyl]methyl]-3-ethyl-2H-imidazole (CID 19743875) is 1-[[2-[(2-ethoxy-3-hexadecoxypropoxy)methyl]phenyl]methyl]-3-ethyl-2H-imidazole.
What is the SMILES notation for 1-[[2-[(2-ethoxy-3-hexadecoxypropoxy)methyl]phenyl]methyl]-3-ethyl-2H-imidazole?
The canonical SMILES for 1-[[2-[(2-ethoxy-3-hexadecoxypropoxy)methyl]phenyl]methyl]-3-ethyl-2H-imidazole is CCCCCCCCCCCCCCCCOCC(COCc1ccccc1CN1C=CN(CC)C1)OCC.
What is the InChIKey of 1-[[2-[(2-ethoxy-3-hexadecoxypropoxy)methyl]phenyl]methyl]-3-ethyl-2H-imidazole?
The InChIKey is XLIWJZDQQVIOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60N2O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-21-26-37-29-34(39-6-3)30-38-28-33-23-20-19-22-32(33)27-36-25-24-35(5-2)31-36/h19-20,22-25,34H,4-18,21,26-31H2,1-3H3.
What are the key properties of 1-[[2-[(2-ethoxy-3-hexadecoxypropoxy)methyl]phenyl]methyl]-3-ethyl-2H-imidazole?
1-[[2-[(2-ethoxy-3-hexadecoxypropoxy)methyl]phenyl]methyl]-3-ethyl-2H-imidazole has a molecular weight of 544.87 g/mol, XLogP of 8.67, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2-ethoxy-3-hexadecoxypropoxy)methyl]phenyl]methyl]-3-ethyl-2H-imidazole is sourced from PubChem (CID 19743875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).