1-benzylimidazole;1,3-bis[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1,3-bis[[4-(chloromethyl)phenyl]methyl]imidazol-1-ium;methane;tetrahydrochloride

C69H76Cl6N10+4 — CID 160900840

IUPAC1-benzylimidazole;1,3-bis[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1,3-bis[[4-(chloromethyl)phenyl]methyl]imidazol-1-ium;methane;tetrahydrochloride
SMILESC.Cl.Cl.Cl.Cl.ClCc1ccc(Cn2cc[n+](Cc3ccc(CCl)cc3)c2)cc1.c1ccc(C[n+]2ccn(Cc3ccc(Cn4cc[n+](Cc5ccc(Cn6cc[n+](Cc7ccccc7)c6)cc5)c4)cc3)c2)cc1.c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C39H39N6.C19H19Cl2N2.C10H10N2.CH4.4ClH/c1-3-7-34(8-4-1)25-40-19-21-42(31-40)27-36-11-15-38(16-12-36)29-44-23-24-45(33-44)30-39-17-13-37(14-18-39)28-43-22-20-41(32-43)26-35-9-5-2-6-10-35;20-11-16-1-5-18(6-2-16)13-22-9-10-23(15-22)14-19-7-3-17(12-21)4-8-19;1-2-4-10(5-3-1)8-12-7-6-11-9-12;;;;;/h1-24,31-33H,25-30H2;1-10,15H,11-14H2;1-7,9H,8H2;1H4;4*1H/q+3;+1;;;;;;
InChIKeyIBKBPSNAYKDJKT-UHFFFAOYSA-N
MW1258.16 g/mol
LogP13.85
Rot. Bonds20

About 1-benzylimidazole;1,3-bis[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1,3-bis[[4-(chloromethyl)phenyl]methyl]imidazol-1-ium;methane;tetrahydrochloride

1-benzylimidazole;1,3-bis[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1,3-bis[[4-(chloromethyl)phenyl]methyl]imidazol-1-ium;methane;tetrahydrochloride (PubChem CID 160900840) has the molecular formula C69H76Cl6N10+4 and a molecular weight of 1258.16 g/mol. Its IUPAC name is 1-benzylimidazole;1,3-bis[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1,3-bis[[4-(chloromethyl)phenyl]methyl]imidazol-1-ium;methane;tetrahydrochloride.

Molecular Properties

Compound Name1-benzylimidazole;1,3-bis[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1,3-bis[[4-(chloromethyl)phenyl]methyl]imidazol-1-ium;methane;tetrahydrochloride
PubChem CID160900840
Molecular FormulaC69H76Cl6N10+4
Molecular Weight1258.16 g/mol
Exact Mass1254.44
IUPAC Name1-benzylimidazole;1,3-bis[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1,3-bis[[4-(chloromethyl)phenyl]methyl]imidazol-1-ium;methane;tetrahydrochloride
SMILESC.Cl.Cl.Cl.Cl.ClCc1ccc(Cn2cc[n+](Cc3ccc(CCl)cc3)c2)cc1.c1ccc(C[n+]2ccn(Cc3ccc(Cn4cc[n+](Cc5ccc(Cn6cc[n+](Cc7ccccc7)c6)cc5)c4)cc3)c2)cc1.c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C39H39N6.C19H19Cl2N2.C10H10N2.CH4.4ClH/c1-3-7-34(8-4-1)25-40-19-21-42(31-40)27-36-11-15-38(16-12-36)29-44-23-24-45(33-44)30-39-17-13-37(14-18-39)28-43-22-20-41(32-43)26-35-9-5-2-6-10-35;20-11-16-1-5-18(6-2-16)13-22-9-10-23(15-22)14-19-7-3-17(12-21)4-8-19;1-2-4-10(5-3-1)8-12-7-6-11-9-12;;;;;/h1-24,31-33H,25-30H2;1-10,15H,11-14H2;1-7,9H,8H2;1H4;4*1H/q+3;+1;;;;;;
InChIKeyIBKBPSNAYKDJKT-UHFFFAOYSA-N
XLogP13.85
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001258.16
LogP ≤ 513.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-benzylimidazole;1,3-bis[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1,3-bis[[4-(chloromethyl)phenyl]methyl]imidazol-1-ium;methane;tetrahydrochloride?
The IUPAC name of 1-benzylimidazole;1,3-bis[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1,3-bis[[4-(chloromethyl)phenyl]methyl]imidazol-1-ium;methane;tetrahydrochloride (CID 160900840) is 1-benzylimidazole;1,3-bis[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1,3-bis[[4-(chloromethyl)phenyl]methyl]imidazol-1-ium;methane;tetrahydrochloride.
What is the SMILES notation for 1-benzylimidazole;1,3-bis[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1,3-bis[[4-(chloromethyl)phenyl]methyl]imidazol-1-ium;methane;tetrahydrochloride?
The canonical SMILES for 1-benzylimidazole;1,3-bis[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1,3-bis[[4-(chloromethyl)phenyl]methyl]imidazol-1-ium;methane;tetrahydrochloride is C.Cl.Cl.Cl.Cl.ClCc1ccc(Cn2cc[n+](Cc3ccc(CCl)cc3)c2)cc1.c1ccc(C[n+]2ccn(Cc3ccc(Cn4cc[n+](Cc5ccc(Cn6cc[n+](Cc7ccccc7)c6)cc5)c4)cc3)c2)cc1.c1ccc(Cn2ccnc2)cc1.
What is the InChIKey of 1-benzylimidazole;1,3-bis[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1,3-bis[[4-(chloromethyl)phenyl]methyl]imidazol-1-ium;methane;tetrahydrochloride?
The InChIKey is IBKBPSNAYKDJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N6.C19H19Cl2N2.C10H10N2.CH4.4ClH/c1-3-7-34(8-4-1)25-40-19-21-42(31-40)27-36-11-15-38(16-12-36)29-44-23-24-45(33-44)30-39-17-13-37(14-18-39)28-43-22-20-41(32-43)26-35-9-5-2-6-10-35;20-11-16-1-5-18(6-2-16)13-22-9-10-23(15-22)14-19-7-3-17(12-21)4-8-19;1-2-4-10(5-3-1)8-12-7-6-11-9-12;;;;;/h1-24,31-33H,25-30H2;1-10,15H,11-14H2;1-7,9H,8H2;1H4;4*1H/q+3;+1;;;;;;.
What are the key properties of 1-benzylimidazole;1,3-bis[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1,3-bis[[4-(chloromethyl)phenyl]methyl]imidazol-1-ium;methane;tetrahydrochloride?
1-benzylimidazole;1,3-bis[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1,3-bis[[4-(chloromethyl)phenyl]methyl]imidazol-1-ium;methane;tetrahydrochloride has a molecular weight of 1258.16 g/mol, XLogP of 13.85, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylimidazole;1,3-bis[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1,3-bis[[4-(chloromethyl)phenyl]methyl]imidazol-1-ium;methane;tetrahydrochloride is sourced from PubChem (CID 160900840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).