1-benzyl-3-[(Z)-6-[3-[[4-[[3-[(Z)-6-(3-benzylimidazol-3-ium-1-yl)hex-3-enyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]hex-3-enyl]imidazol-1-ium;1-benzyl-3-[(Z)-6-bromohex-3-enyl]imidazol-1-ium;1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;methane;pentahydrobromide

C77H97Br6N14+5 — CID 158135245

IUPAC1-benzyl-3-[(Z)-6-[3-[[4-[[3-[(Z)-6-(3-benzylimidazol-3-ium-1-yl)hex-3-enyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]hex-3-enyl]imidazol-1-ium;1-benzyl-3-[(Z)-6-bromohex-3-enyl]imidazol-1-ium;1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;methane;pentahydrobromide
SMILESBr.Br.Br.Br.Br.BrCC/C=C\CCn1cc[n+](Cc2ccccc2)c1.C.C(=C\CCn1cc[n+](Cc2ccc(C[n+]3ccn(CC/C=C\CCn4cc[n+](Cc5ccccc5)c4)c3)cc2)c1)\CCn1cc[n+](Cc2ccccc2)c1.c1cn(Cc2ccc(Cn3ccnc3)cc2)cn1
InChIInChI=1S/C46H54N8.C16H20BrN2.C14H14N4.CH4.5BrH/c1(11-23-47-27-31-51(39-47)35-43-15-7-5-8-16-43)3-13-25-49-29-33-53(41-49)37-45-19-21-46(22-20-45)38-54-34-30-50(42-54)26-14-4-2-12-24-48-28-32-52(40-48)36-44-17-9-6-10-18-44;17-10-6-1-2-7-11-18-12-13-19(15-18)14-16-8-4-3-5-9-16;1-2-14(10-18-8-6-16-12-18)4-3-13(1)9-17-7-5-15-11-17;;;;;;/h1-10,15-22,27-34,39-42H,11-14,23-26,35-38H2;1-5,8-9,12-13,15H,6-7,10-11,14H2;1-8,11-12H,9-10H2;1H4;5*1H/q+4;+1;;;;;;;/b3-1-,4-2-;2-1-;;;;;;;
InChIKeyXDNHLVJJIJYIKJ-UEQYUUELSA-N
MW1698.14 g/mol
LogP15.57
Rot. Bonds31

About 1-benzyl-3-[(Z)-6-[3-[[4-[[3-[(Z)-6-(3-benzylimidazol-3-ium-1-yl)hex-3-enyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]hex-3-enyl]imidazol-1-ium;1-benzyl-3-[(Z)-6-bromohex-3-enyl]imidazol-1-ium;1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;methane;pentahydrobromide

1-benzyl-3-[(Z)-6-[3-[[4-[[3-[(Z)-6-(3-benzylimidazol-3-ium-1-yl)hex-3-enyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]hex-3-enyl]imidazol-1-ium;1-benzyl-3-[(Z)-6-bromohex-3-enyl]imidazol-1-ium;1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;methane;pentahydrobromide (PubChem CID 158135245) has the molecular formula C77H97Br6N14+5 and a molecular weight of 1698.14 g/mol. Its IUPAC name is 1-benzyl-3-[(Z)-6-[3-[[4-[[3-[(Z)-6-(3-benzylimidazol-3-ium-1-yl)hex-3-enyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]hex-3-enyl]imidazol-1-ium;1-benzyl-3-[(Z)-6-bromohex-3-enyl]imidazol-1-ium;1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;methane;pentahydrobromide.

Molecular Properties

Compound Name1-benzyl-3-[(Z)-6-[3-[[4-[[3-[(Z)-6-(3-benzylimidazol-3-ium-1-yl)hex-3-enyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]hex-3-enyl]imidazol-1-ium;1-benzyl-3-[(Z)-6-bromohex-3-enyl]imidazol-1-ium;1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;methane;pentahydrobromide
PubChem CID158135245
Molecular FormulaC77H97Br6N14+5
Molecular Weight1698.14 g/mol
Exact Mass1691.31
IUPAC Name1-benzyl-3-[(Z)-6-[3-[[4-[[3-[(Z)-6-(3-benzylimidazol-3-ium-1-yl)hex-3-enyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]hex-3-enyl]imidazol-1-ium;1-benzyl-3-[(Z)-6-bromohex-3-enyl]imidazol-1-ium;1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;methane;pentahydrobromide
SMILESBr.Br.Br.Br.Br.BrCC/C=C\CCn1cc[n+](Cc2ccccc2)c1.C.C(=C\CCn1cc[n+](Cc2ccc(C[n+]3ccn(CC/C=C\CCn4cc[n+](Cc5ccccc5)c4)c3)cc2)c1)\CCn1cc[n+](Cc2ccccc2)c1.c1cn(Cc2ccc(Cn3ccnc3)cc2)cn1
InChIInChI=1S/C46H54N8.C16H20BrN2.C14H14N4.CH4.5BrH/c1(11-23-47-27-31-51(39-47)35-43-15-7-5-8-16-43)3-13-25-49-29-33-53(41-49)37-45-19-21-46(22-20-45)38-54-34-30-50(42-54)26-14-4-2-12-24-48-28-32-52(40-48)36-44-17-9-6-10-18-44;17-10-6-1-2-7-11-18-12-13-19(15-18)14-16-8-4-3-5-9-16;1-2-14(10-18-8-6-16-12-18)4-3-13(1)9-17-7-5-15-11-17;;;;;;/h1-10,15-22,27-34,39-42H,11-14,23-26,35-38H2;1-5,8-9,12-13,15H,6-7,10-11,14H2;1-8,11-12H,9-10H2;1H4;5*1H/q+4;+1;;;;;;;/b3-1-,4-2-;2-1-;;;;;;;
InChIKeyXDNHLVJJIJYIKJ-UEQYUUELSA-N
XLogP15.57
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001698.14
LogP ≤ 515.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(Z)-6-[3-[[4-[[3-[(Z)-6-(3-benzylimidazol-3-ium-1-yl)hex-3-enyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]hex-3-enyl]imidazol-1-ium;1-benzyl-3-[(Z)-6-bromohex-3-enyl]imidazol-1-ium;1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;methane;pentahydrobromide?
The IUPAC name of 1-benzyl-3-[(Z)-6-[3-[[4-[[3-[(Z)-6-(3-benzylimidazol-3-ium-1-yl)hex-3-enyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]hex-3-enyl]imidazol-1-ium;1-benzyl-3-[(Z)-6-bromohex-3-enyl]imidazol-1-ium;1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;methane;pentahydrobromide (CID 158135245) is 1-benzyl-3-[(Z)-6-[3-[[4-[[3-[(Z)-6-(3-benzylimidazol-3-ium-1-yl)hex-3-enyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]hex-3-enyl]imidazol-1-ium;1-benzyl-3-[(Z)-6-bromohex-3-enyl]imidazol-1-ium;1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;methane;pentahydrobromide.
What is the SMILES notation for 1-benzyl-3-[(Z)-6-[3-[[4-[[3-[(Z)-6-(3-benzylimidazol-3-ium-1-yl)hex-3-enyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]hex-3-enyl]imidazol-1-ium;1-benzyl-3-[(Z)-6-bromohex-3-enyl]imidazol-1-ium;1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;methane;pentahydrobromide?
The canonical SMILES for 1-benzyl-3-[(Z)-6-[3-[[4-[[3-[(Z)-6-(3-benzylimidazol-3-ium-1-yl)hex-3-enyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]hex-3-enyl]imidazol-1-ium;1-benzyl-3-[(Z)-6-bromohex-3-enyl]imidazol-1-ium;1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;methane;pentahydrobromide is Br.Br.Br.Br.Br.BrCC/C=C\CCn1cc[n+](Cc2ccccc2)c1.C.C(=C\CCn1cc[n+](Cc2ccc(C[n+]3ccn(CC/C=C\CCn4cc[n+](Cc5ccccc5)c4)c3)cc2)c1)\CCn1cc[n+](Cc2ccccc2)c1.c1cn(Cc2ccc(Cn3ccnc3)cc2)cn1.
What is the InChIKey of 1-benzyl-3-[(Z)-6-[3-[[4-[[3-[(Z)-6-(3-benzylimidazol-3-ium-1-yl)hex-3-enyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]hex-3-enyl]imidazol-1-ium;1-benzyl-3-[(Z)-6-bromohex-3-enyl]imidazol-1-ium;1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;methane;pentahydrobromide?
The InChIKey is XDNHLVJJIJYIKJ-UEQYUUELSA-N. The full InChI is InChI=1S/C46H54N8.C16H20BrN2.C14H14N4.CH4.5BrH/c1(11-23-47-27-31-51(39-47)35-43-15-7-5-8-16-43)3-13-25-49-29-33-53(41-49)37-45-19-21-46(22-20-45)38-54-34-30-50(42-54)26-14-4-2-12-24-48-28-32-52(40-48)36-44-17-9-6-10-18-44;17-10-6-1-2-7-11-18-12-13-19(15-18)14-16-8-4-3-5-9-16;1-2-14(10-18-8-6-16-12-18)4-3-13(1)9-17-7-5-15-11-17;;;;;;/h1-10,15-22,27-34,39-42H,11-14,23-26,35-38H2;1-5,8-9,12-13,15H,6-7,10-11,14H2;1-8,11-12H,9-10H2;1H4;5*1H/q+4;+1;;;;;;;/b3-1-,4-2-;2-1-;;;;;;;.
What are the key properties of 1-benzyl-3-[(Z)-6-[3-[[4-[[3-[(Z)-6-(3-benzylimidazol-3-ium-1-yl)hex-3-enyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]hex-3-enyl]imidazol-1-ium;1-benzyl-3-[(Z)-6-bromohex-3-enyl]imidazol-1-ium;1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;methane;pentahydrobromide?
1-benzyl-3-[(Z)-6-[3-[[4-[[3-[(Z)-6-(3-benzylimidazol-3-ium-1-yl)hex-3-enyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]hex-3-enyl]imidazol-1-ium;1-benzyl-3-[(Z)-6-bromohex-3-enyl]imidazol-1-ium;1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;methane;pentahydrobromide has a molecular weight of 1698.14 g/mol, XLogP of 15.57, 31 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(Z)-6-[3-[[4-[[3-[(Z)-6-(3-benzylimidazol-3-ium-1-yl)hex-3-enyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]hex-3-enyl]imidazol-1-ium;1-benzyl-3-[(Z)-6-bromohex-3-enyl]imidazol-1-ium;1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazole;methane;pentahydrobromide is sourced from PubChem (CID 158135245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).