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

C60H91BrN2O4 — CID 158024059

IUPAC1-[2-[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]ethyl]-3-methylimidazol-3-ium bromide
SMILESCCCO/C(C)=C(/C=C(\C)C(C)(C)C)Cc1cc(C(C)(C)C)cc(Cc2cc(C(C)(C)C)cc(Cc3cc(C(C)(C)C)cc(CC)c3OCCC)c2OCCC)c1OCCn1cc[n+](C)c1.[Br-]
InChIInChI=1S/C60H91N2O4.BrH/c1-20-27-63-43(6)45(31-42(5)57(7,8)9)32-46-36-52(59(13,14)15)40-50(56(46)66-30-26-62-25-24-61(19)41-62)34-49-39-53(60(16,17)18)38-48(55(49)65-29-22-3)33-47-37-51(58(10,11)12)35-44(23-4)54(47)64-28-21-2;/h24-25,31,35-41H,20-23,26-30,32-34H2,1-19H3;1H/q+1;/p-1/b42-31+,45-43-;
InChIKeyDPJHOSZOIZFTPH-UMOGHNQRSA-M
MW984.30 g/mol
LogP11.85
Rot. Bonds21

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

1-[2-[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]ethyl]-3-methylimidazol-3-ium bromide (PubChem CID 158024059) has the molecular formula C60H91BrN2O4 and a molecular weight of 984.30 g/mol. Its IUPAC name is 1-[2-[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]ethyl]-3-methylimidazol-3-ium bromide.

Molecular Properties

Compound Name1-[2-[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]ethyl]-3-methylimidazol-3-ium bromide
PubChem CID158024059
Molecular FormulaC60H91BrN2O4
Molecular Weight984.30 g/mol
Exact Mass982.62
IUPAC Name1-[2-[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]ethyl]-3-methylimidazol-3-ium bromide
SMILESCCCO/C(C)=C(/C=C(\C)C(C)(C)C)Cc1cc(C(C)(C)C)cc(Cc2cc(C(C)(C)C)cc(Cc3cc(C(C)(C)C)cc(CC)c3OCCC)c2OCCC)c1OCCn1cc[n+](C)c1.[Br-]
InChIInChI=1S/C60H91N2O4.BrH/c1-20-27-63-43(6)45(31-42(5)57(7,8)9)32-46-36-52(59(13,14)15)40-50(56(46)66-30-26-62-25-24-61(19)41-62)34-49-39-53(60(16,17)18)38-48(55(49)65-29-22-3)33-47-37-51(58(10,11)12)35-44(23-4)54(47)64-28-21-2;/h24-25,31,35-41H,20-23,26-30,32-34H2,1-19H3;1H/q+1;/p-1/b42-31+,45-43-;
InChIKeyDPJHOSZOIZFTPH-UMOGHNQRSA-M
XLogP11.85
TPSA45.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.30
LogP ≤ 511.85
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 1-[2-[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]ethyl]-3-methylimidazol-3-ium bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]ethyl]-3-methylimidazol-3-ium bromide?
The IUPAC name of 1-[2-[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]ethyl]-3-methylimidazol-3-ium bromide (CID 158024059) is 1-[2-[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]ethyl]-3-methylimidazol-3-ium bromide.
What is the SMILES notation for 1-[2-[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]ethyl]-3-methylimidazol-3-ium bromide?
The canonical SMILES for 1-[2-[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]ethyl]-3-methylimidazol-3-ium bromide is CCCO/C(C)=C(/C=C(\C)C(C)(C)C)Cc1cc(C(C)(C)C)cc(Cc2cc(C(C)(C)C)cc(Cc3cc(C(C)(C)C)cc(CC)c3OCCC)c2OCCC)c1OCCn1cc[n+](C)c1.[Br-].
What is the InChIKey of 1-[2-[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]ethyl]-3-methylimidazol-3-ium bromide?
The InChIKey is DPJHOSZOIZFTPH-UMOGHNQRSA-M. The full InChI is InChI=1S/C60H91N2O4.BrH/c1-20-27-63-43(6)45(31-42(5)57(7,8)9)32-46-36-52(59(13,14)15)40-50(56(46)66-30-26-62-25-24-61(19)41-62)34-49-39-53(60(16,17)18)38-48(55(49)65-29-22-3)33-47-37-51(58(10,11)12)35-44(23-4)54(47)64-28-21-2;/h24-25,31,35-41H,20-23,26-30,32-34H2,1-19H3;1H/q+1;/p-1/b42-31+,45-43-;.
What are the key properties of 1-[2-[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]ethyl]-3-methylimidazol-3-ium bromide?
1-[2-[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]ethyl]-3-methylimidazol-3-ium bromide has a molecular weight of 984.30 g/mol, XLogP of 11.85, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-tert-butyl-2-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-propoxyphenyl)methyl]-2-propoxyphenyl]methyl]-6-[(E,2E)-4,5,5-trimethyl-2-(1-propoxyethylidene)hex-3-enyl]phenoxy]ethyl]-3-methylimidazol-3-ium bromide is sourced from PubChem (CID 158024059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).