methyl 4-[4,5-bis[4-(dimethylamino)phenyl]-1-hexylimidazol-2-yl]benzoate

C33H40N4O2 — CID 15512300

IUPACmethyl 4-[4,5-bis[4-(dimethylamino)phenyl]-1-hexylimidazol-2-yl]benzoate
SMILESCCCCCCn1c(-c2ccc(C(=O)OC)cc2)nc(-c2ccc(N(C)C)cc2)c1-c1ccc(N(C)C)cc1
InChIInChI=1S/C33H40N4O2/c1-7-8-9-10-23-37-31(25-17-21-29(22-18-25)36(4)5)30(24-15-19-28(20-16-24)35(2)3)34-32(37)26-11-13-27(14-12-26)33(38)39-6/h11-22H,7-10,23H2,1-6H3
InChIKeyCWNHXMDLIUTRIZ-UHFFFAOYSA-N
MW524.71 g/mol
LogP7.38
Rot. Bonds11

About methyl 4-[4,5-bis[4-(dimethylamino)phenyl]-1-hexylimidazol-2-yl]benzoate

methyl 4-[4,5-bis[4-(dimethylamino)phenyl]-1-hexylimidazol-2-yl]benzoate (PubChem CID 15512300) has the molecular formula C33H40N4O2 and a molecular weight of 524.71 g/mol. Its IUPAC name is methyl 4-[4,5-bis[4-(dimethylamino)phenyl]-1-hexylimidazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4,5-bis[4-(dimethylamino)phenyl]-1-hexylimidazol-2-yl]benzoate
PubChem CID15512300
Molecular FormulaC33H40N4O2
Molecular Weight524.71 g/mol
Exact Mass524.32
IUPAC Namemethyl 4-[4,5-bis[4-(dimethylamino)phenyl]-1-hexylimidazol-2-yl]benzoate
SMILESCCCCCCn1c(-c2ccc(C(=O)OC)cc2)nc(-c2ccc(N(C)C)cc2)c1-c1ccc(N(C)C)cc1
InChIInChI=1S/C33H40N4O2/c1-7-8-9-10-23-37-31(25-17-21-29(22-18-25)36(4)5)30(24-15-19-28(20-16-24)35(2)3)34-32(37)26-11-13-27(14-12-26)33(38)39-6/h11-22H,7-10,23H2,1-6H3
InChIKeyCWNHXMDLIUTRIZ-UHFFFAOYSA-N
XLogP7.38
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4,5-bis[4-(dimethylamino)phenyl]-1-hexylimidazol-2-yl]benzoate?
The IUPAC name of methyl 4-[4,5-bis[4-(dimethylamino)phenyl]-1-hexylimidazol-2-yl]benzoate (CID 15512300) is methyl 4-[4,5-bis[4-(dimethylamino)phenyl]-1-hexylimidazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4,5-bis[4-(dimethylamino)phenyl]-1-hexylimidazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[4,5-bis[4-(dimethylamino)phenyl]-1-hexylimidazol-2-yl]benzoate is CCCCCCn1c(-c2ccc(C(=O)OC)cc2)nc(-c2ccc(N(C)C)cc2)c1-c1ccc(N(C)C)cc1.
What is the InChIKey of methyl 4-[4,5-bis[4-(dimethylamino)phenyl]-1-hexylimidazol-2-yl]benzoate?
The InChIKey is CWNHXMDLIUTRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O2/c1-7-8-9-10-23-37-31(25-17-21-29(22-18-25)36(4)5)30(24-15-19-28(20-16-24)35(2)3)34-32(37)26-11-13-27(14-12-26)33(38)39-6/h11-22H,7-10,23H2,1-6H3.
What are the key properties of methyl 4-[4,5-bis[4-(dimethylamino)phenyl]-1-hexylimidazol-2-yl]benzoate?
methyl 4-[4,5-bis[4-(dimethylamino)phenyl]-1-hexylimidazol-2-yl]benzoate has a molecular weight of 524.71 g/mol, XLogP of 7.38, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4,5-bis[4-(dimethylamino)phenyl]-1-hexylimidazol-2-yl]benzoate is sourced from PubChem (CID 15512300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).