3-butyl-4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazol-1-ium

C63H97N2O4+ — CID 123443167

IUPAC3-butyl-4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazol-1-ium
SMILESCCCCn1c[n+](C)cc1COc1c(CC(C=C(C)C(C)(C)C)=C(C)OCCC)cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(Cc2cc(C(C)(C)C)cc(CC)c2OCCC)c1OCCC
InChIInChI=1S/C63H97N2O4/c1-21-26-27-65-43-64(20)41-56(65)42-69-59-48(32-47(45(7)66-28-22-2)31-44(6)60(8,9)10)36-54(62(14,15)16)40-52(59)34-51-39-55(63(17,18)19)38-50(58(51)68-30-24-4)33-49-37-53(61(11,12)13)35-46(25-5)57(49)67-29-23-3/h31,35-41,43H,21-30,32-34,42H2,1-20H3/q+1
InChIKeyDQBGNHFVZLOJLW-UHFFFAOYSA-N
MW946.48 g/mol
LogP16.14
Rot. Bonds23

About 3-butyl-4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazol-1-ium

3-butyl-4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazol-1-ium (PubChem CID 123443167) has the molecular formula C63H97N2O4+ and a molecular weight of 946.48 g/mol. Its IUPAC name is 3-butyl-4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazol-1-ium.

Molecular Properties

Compound Name3-butyl-4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazol-1-ium
PubChem CID123443167
Molecular FormulaC63H97N2O4+
Molecular Weight946.48 g/mol
Exact Mass945.74
IUPAC Name3-butyl-4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazol-1-ium
SMILESCCCCn1c[n+](C)cc1COc1c(CC(C=C(C)C(C)(C)C)=C(C)OCCC)cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(Cc2cc(C(C)(C)C)cc(CC)c2OCCC)c1OCCC
InChIInChI=1S/C63H97N2O4/c1-21-26-27-65-43-64(20)41-56(65)42-69-59-48(32-47(45(7)66-28-22-2)31-44(6)60(8,9)10)36-54(62(14,15)16)40-52(59)34-51-39-55(63(17,18)19)38-50(58(51)68-30-24-4)33-49-37-53(61(11,12)13)35-46(25-5)57(49)67-29-23-3/h31,35-41,43H,21-30,32-34,42H2,1-20H3/q+1
InChIKeyDQBGNHFVZLOJLW-UHFFFAOYSA-N
XLogP16.14
TPSA45.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.48
LogP ≤ 516.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-butyl-4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazol-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazol-1-ium?
The IUPAC name of 3-butyl-4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazol-1-ium (CID 123443167) is 3-butyl-4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazol-1-ium.
What is the SMILES notation for 3-butyl-4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazol-1-ium?
The canonical SMILES for 3-butyl-4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazol-1-ium is CCCCn1c[n+](C)cc1COc1c(CC(C=C(C)C(C)(C)C)=C(C)OCCC)cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(Cc2cc(C(C)(C)C)cc(CC)c2OCCC)c1OCCC.
What is the InChIKey of 3-butyl-4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazol-1-ium?
The InChIKey is DQBGNHFVZLOJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H97N2O4/c1-21-26-27-65-43-64(20)41-56(65)42-69-59-48(32-47(45(7)66-28-22-2)31-44(6)60(8,9)10)36-54(62(14,15)16)40-52(59)34-51-39-55(63(17,18)19)38-50(58(51)68-30-24-4)33-49-37-53(61(11,12)13)35-46(25-5)57(49)67-29-23-3/h31,35-41,43H,21-30,32-34,42H2,1-20H3/q+1.
What are the key properties of 3-butyl-4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazol-1-ium?
3-butyl-4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazol-1-ium has a molecular weight of 946.48 g/mol, XLogP of 16.14, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-[[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]methyl]-1-methylimidazol-1-ium is sourced from PubChem (CID 123443167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).