diethyl-[4-(2-heptadecyl-1H-imidazol-5-yl)phenoxy]alumane

C30H51AlN2O — CID 87933315

IUPACdiethyl-[4-(2-heptadecyl-1H-imidazol-5-yl)phenoxy]alumane
SMILESCCCCCCCCCCCCCCCCCc1ncc(-c2ccc(O[Al](CC)CC)cc2)[nH]1
InChIInChI=1S/C26H42N2O.2C2H5.Al/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-27-22-25(28-26)23-18-20-24(29)21-19-23;2*1-2;/h18-22,29H,2-17H2,1H3,(H,27,28);2*1H2,2H3;/q;;;+1/p-1
InChIKeyBZAMMODKORALFK-UHFFFAOYSA-M
MW482.73 g/mol
LogP9.90
Rot. Bonds21

About diethyl-[4-(2-heptadecyl-1H-imidazol-5-yl)phenoxy]alumane

diethyl-[4-(2-heptadecyl-1H-imidazol-5-yl)phenoxy]alumane (PubChem CID 87933315) has the molecular formula C30H51AlN2O and a molecular weight of 482.73 g/mol. Its IUPAC name is diethyl-[4-(2-heptadecyl-1H-imidazol-5-yl)phenoxy]alumane.

Molecular Properties

Compound Namediethyl-[4-(2-heptadecyl-1H-imidazol-5-yl)phenoxy]alumane
PubChem CID87933315
Molecular FormulaC30H51AlN2O
Molecular Weight482.73 g/mol
Exact Mass482.38
IUPAC Namediethyl-[4-(2-heptadecyl-1H-imidazol-5-yl)phenoxy]alumane
SMILESCCCCCCCCCCCCCCCCCc1ncc(-c2ccc(O[Al](CC)CC)cc2)[nH]1
InChIInChI=1S/C26H42N2O.2C2H5.Al/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-27-22-25(28-26)23-18-20-24(29)21-19-23;2*1-2;/h18-22,29H,2-17H2,1H3,(H,27,28);2*1H2,2H3;/q;;;+1/p-1
InChIKeyBZAMMODKORALFK-UHFFFAOYSA-M
XLogP9.90
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.73
LogP ≤ 59.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-heptyl-5-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-1H-imidazole
CID 130373680
2-(2-chloroethyl)-5-(4-ethoxyphenyl)-1H-imidazole
CID 116878190
3-[5-[4-(difluoromethoxy)phenyl]-1H-imidazol-2-yl]-N-methylpropan-1-amine
CID 60841557
5-[5-(4-fluorophenyl)-1H-imidazol-2-yl]pentan-1-amine
CID 43651189
4-(2-heptyl-1H-imidazol-5-yl)-2-methanimidoylaniline
CID 130373765
5-methyl-2-octyl-1H-imidazole;hydrate
CID 172776370
5-(5-phenyl-1H-imidazol-2-yl)pentan-1-amine
CID 43651216
2-(2-chloroethyl)-5-(4-propan-2-yloxyphenyl)-1H-imidazole
CID 116878199
3-[5-(4-ethylphenyl)-1H-imidazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 60851702
3-(2-butyl-1H-imidazol-5-yl)aniline
CID 173009112
7-[5-(6-methoxynaphthalen-2-yl)-1H-imidazol-2-yl]heptanamide
CID 90149185
butyl N-[2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 16725892

Frequently Asked Questions

What is the IUPAC name of diethyl-[4-(2-heptadecyl-1H-imidazol-5-yl)phenoxy]alumane?
The IUPAC name of diethyl-[4-(2-heptadecyl-1H-imidazol-5-yl)phenoxy]alumane (CID 87933315) is diethyl-[4-(2-heptadecyl-1H-imidazol-5-yl)phenoxy]alumane.
What is the SMILES notation for diethyl-[4-(2-heptadecyl-1H-imidazol-5-yl)phenoxy]alumane?
The canonical SMILES for diethyl-[4-(2-heptadecyl-1H-imidazol-5-yl)phenoxy]alumane is CCCCCCCCCCCCCCCCCc1ncc(-c2ccc(O[Al](CC)CC)cc2)[nH]1.
What is the InChIKey of diethyl-[4-(2-heptadecyl-1H-imidazol-5-yl)phenoxy]alumane?
The InChIKey is BZAMMODKORALFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H42N2O.2C2H5.Al/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-27-22-25(28-26)23-18-20-24(29)21-19-23;2*1-2;/h18-22,29H,2-17H2,1H3,(H,27,28);2*1H2,2H3;/q;;;+1/p-1.
What are the key properties of diethyl-[4-(2-heptadecyl-1H-imidazol-5-yl)phenoxy]alumane?
diethyl-[4-(2-heptadecyl-1H-imidazol-5-yl)phenoxy]alumane has a molecular weight of 482.73 g/mol, XLogP of 9.90, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[4-(2-heptadecyl-1H-imidazol-5-yl)phenoxy]alumane is sourced from PubChem (CID 87933315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).