N,N-bis[[3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methyl]-1-[3-(imidazol-1-ylmethyl)phenyl]methanamine;N-[[3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methyl]-1-[3-(imidazol-1-ylmethyl)phenyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]methanamine;triperchlorate

C66H69Cl3N14O12 — CID 139178419

IUPACN,N-bis[[3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methyl]-1-[3-(imidazol-1-ylmethyl)phenyl]methanamine;N-[[3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methyl]-1-[3-(imidazol-1-ylmethyl)phenyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]methanamine;triperchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1cc(CN(Cc2cccc(C[n+]3cc[nH]c3)c2)Cc2cccc(C[n+]3cc[nH]c3)c2)cc(Cn2ccnc2)c1.c1cc(CN(Cc2cccc(Cn3ccnc3)c2)Cc2cccc(C[n+]3cc[nH]c3)c2)cc(Cn2ccnc2)c1
InChIInChI=1S/2C33H33N7.3ClHO4/c2*1-4-28(19-37-13-10-34-25-37)16-31(7-1)22-40(23-32-8-2-5-29(17-32)20-38-14-11-35-26-38)24-33-9-3-6-30(18-33)21-39-15-12-36-27-39;3*2-1(3,4)5/h2*1-18,25-27H,19-24H2;3*(H,2,3,4,5)
InChIKeyFKLVNWPFYVOBOG-UHFFFAOYSA-N
MW1356.72 g/mol
LogP-4.76
Rot. Bonds24

About N,N-bis[[3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methyl]-1-[3-(imidazol-1-ylmethyl)phenyl]methanamine;N-[[3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methyl]-1-[3-(imidazol-1-ylmethyl)phenyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]methanamine;triperchlorate

N,N-bis[[3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methyl]-1-[3-(imidazol-1-ylmethyl)phenyl]methanamine;N-[[3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methyl]-1-[3-(imidazol-1-ylmethyl)phenyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]methanamine;triperchlorate (PubChem CID 139178419) has the molecular formula C66H69Cl3N14O12 and a molecular weight of 1356.72 g/mol. Its IUPAC name is N,N-bis[[3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methyl]-1-[3-(imidazol-1-ylmethyl)phenyl]methanamine;N-[[3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methyl]-1-[3-(imidazol-1-ylmethyl)phenyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]methanamine;triperchlorate.

Molecular Properties

Compound NameN,N-bis[[3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methyl]-1-[3-(imidazol-1-ylmethyl)phenyl]methanamine;N-[[3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methyl]-1-[3-(imidazol-1-ylmethyl)phenyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]methanamine;triperchlorate
PubChem CID139178419
Molecular FormulaC66H69Cl3N14O12
Molecular Weight1356.72 g/mol
Exact Mass1354.43
IUPAC NameN,N-bis[[3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methyl]-1-[3-(imidazol-1-ylmethyl)phenyl]methanamine;N-[[3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methyl]-1-[3-(imidazol-1-ylmethyl)phenyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]methanamine;triperchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1cc(CN(Cc2cccc(C[n+]3cc[nH]c3)c2)Cc2cccc(C[n+]3cc[nH]c3)c2)cc(Cn2ccnc2)c1.c1cc(CN(Cc2cccc(Cn3ccnc3)c2)Cc2cccc(C[n+]3cc[nH]c3)c2)cc(Cn2ccnc2)c1
InChIInChI=1S/2C33H33N7.3ClHO4/c2*1-4-28(19-37-13-10-34-25-37)16-31(7-1)22-40(23-32-8-2-5-29(17-32)20-38-14-11-35-26-38)24-33-9-3-6-30(18-33)21-39-15-12-36-27-39;3*2-1(3,4)5/h2*1-18,25-27H,19-24H2;3*(H,2,3,4,5)
InChIKeyFKLVNWPFYVOBOG-UHFFFAOYSA-N
XLogP-4.76
TPSA395.67 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001356.72
LogP ≤ 5-4.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze N,N-bis[[3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methyl]-1-[3-(imidazol-1-ylmethyl)phenyl]methanamine;N-[[3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methyl]-1-[3-(imidazol-1-ylmethyl)phenyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]methanamine;triperchlorate with MolForge

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Related Compounds

1-[[3-(imidazol-1-ylmethyl)-5-[(3-octylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-octylimidazol-1-ium dibromide
CID 71812817
3-(imidazol-1-ylmethyl)benzoate
CID 7219979
3-(imidazol-1-ylmethyl)benzaldehyde
CID 10397537
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-phenylbenzenesulfonamide
CID 55905053
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 87033969
1-benzylimidazole;chloro hypochlorite;selane
CID 175250503
2-bromo-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide
CID 63679875
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-2-carboxamide
CID 55636536
5-(imidazol-1-ylmethyl)-2H-benzotriazole;hydrochloride
CID 19995935
N-[(3-fluorophenyl)methyl]-N-[[1-(4-fluorophenyl)pyrrol-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 46954094
6-bromo-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-2-carboxamide
CID 75395653
(4R)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-methyl-2-oxopiperidine-4-carboxamide
CID 94144419

Frequently Asked Questions

What is the IUPAC name of N,N-bis[[3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methyl]-1-[3-(imidazol-1-ylmethyl)phenyl]methanamine;N-[[3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methyl]-1-[3-(imidazol-1-ylmethyl)phenyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]methanamine;triperchlorate?
The IUPAC name of N,N-bis[[3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methyl]-1-[3-(imidazol-1-ylmethyl)phenyl]methanamine;N-[[3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methyl]-1-[3-(imidazol-1-ylmethyl)phenyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]methanamine;triperchlorate (CID 139178419) is N,N-bis[[3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methyl]-1-[3-(imidazol-1-ylmethyl)phenyl]methanamine;N-[[3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methyl]-1-[3-(imidazol-1-ylmethyl)phenyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]methanamine;triperchlorate.
What is the SMILES notation for N,N-bis[[3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methyl]-1-[3-(imidazol-1-ylmethyl)phenyl]methanamine;N-[[3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methyl]-1-[3-(imidazol-1-ylmethyl)phenyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]methanamine;triperchlorate?
The canonical SMILES for N,N-bis[[3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methyl]-1-[3-(imidazol-1-ylmethyl)phenyl]methanamine;N-[[3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methyl]-1-[3-(imidazol-1-ylmethyl)phenyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]methanamine;triperchlorate is [O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1cc(CN(Cc2cccc(C[n+]3cc[nH]c3)c2)Cc2cccc(C[n+]3cc[nH]c3)c2)cc(Cn2ccnc2)c1.c1cc(CN(Cc2cccc(Cn3ccnc3)c2)Cc2cccc(C[n+]3cc[nH]c3)c2)cc(Cn2ccnc2)c1.
What is the InChIKey of N,N-bis[[3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methyl]-1-[3-(imidazol-1-ylmethyl)phenyl]methanamine;N-[[3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methyl]-1-[3-(imidazol-1-ylmethyl)phenyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]methanamine;triperchlorate?
The InChIKey is FKLVNWPFYVOBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H33N7.3ClHO4/c2*1-4-28(19-37-13-10-34-25-37)16-31(7-1)22-40(23-32-8-2-5-29(17-32)20-38-14-11-35-26-38)24-33-9-3-6-30(18-33)21-39-15-12-36-27-39;3*2-1(3,4)5/h2*1-18,25-27H,19-24H2;3*(H,2,3,4,5).
What are the key properties of N,N-bis[[3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methyl]-1-[3-(imidazol-1-ylmethyl)phenyl]methanamine;N-[[3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methyl]-1-[3-(imidazol-1-ylmethyl)phenyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]methanamine;triperchlorate?
N,N-bis[[3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methyl]-1-[3-(imidazol-1-ylmethyl)phenyl]methanamine;N-[[3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methyl]-1-[3-(imidazol-1-ylmethyl)phenyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]methanamine;triperchlorate has a molecular weight of 1356.72 g/mol, XLogP of -4.76, 24 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[[3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methyl]-1-[3-(imidazol-1-ylmethyl)phenyl]methanamine;N-[[3-(1H-imidazol-3-ium-3-ylmethyl)phenyl]methyl]-1-[3-(imidazol-1-ylmethyl)phenyl]-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]methanamine;triperchlorate is sourced from PubChem (CID 139178419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).