copper;N,N-bis[(1-methylbenzimidazol-2-yl)methyl]-2-methylsulfanylethanamine;chloride;perchlorate

C21H25Cl2CuN5O4S — CID 139186307

IUPACcopper;N,N-bis[(1-methylbenzimidazol-2-yl)methyl]-2-methylsulfanylethanamine;chloride;perchlorate
SMILESCSCCN(Cc1nc2ccccc2n1C)Cc1nc2ccccc2n1C.[Cl-].[Cu+2].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H25N5S.ClHO4.ClH.Cu/c1-24-18-10-6-4-8-16(18)22-20(24)14-26(12-13-27-3)15-21-23-17-9-5-7-11-19(17)25(21)2;2-1(3,4)5;;/h4-11H,12-15H2,1-3H3;(H,2,3,4,5);1H;/q;;;+2/p-2
InChIKeyBMKQDDYKOIUYIU-UHFFFAOYSA-L
MW577.98 g/mol
LogP-3.93
Rot. Bonds7

About copper;N,N-bis[(1-methylbenzimidazol-2-yl)methyl]-2-methylsulfanylethanamine;chloride;perchlorate

copper;N,N-bis[(1-methylbenzimidazol-2-yl)methyl]-2-methylsulfanylethanamine;chloride;perchlorate (PubChem CID 139186307) has the molecular formula C21H25Cl2CuN5O4S and a molecular weight of 577.98 g/mol. Its IUPAC name is copper;N,N-bis[(1-methylbenzimidazol-2-yl)methyl]-2-methylsulfanylethanamine;chloride;perchlorate.

Molecular Properties

Compound Namecopper;N,N-bis[(1-methylbenzimidazol-2-yl)methyl]-2-methylsulfanylethanamine;chloride;perchlorate
PubChem CID139186307
Molecular FormulaC21H25Cl2CuN5O4S
Molecular Weight577.98 g/mol
Exact Mass576.03
IUPAC Namecopper;N,N-bis[(1-methylbenzimidazol-2-yl)methyl]-2-methylsulfanylethanamine;chloride;perchlorate
SMILESCSCCN(Cc1nc2ccccc2n1C)Cc1nc2ccccc2n1C.[Cl-].[Cu+2].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H25N5S.ClHO4.ClH.Cu/c1-24-18-10-6-4-8-16(18)22-20(24)14-26(12-13-27-3)15-21-23-17-9-5-7-11-19(17)25(21)2;2-1(3,4)5;;/h4-11H,12-15H2,1-3H3;(H,2,3,4,5);1H;/q;;;+2/p-2
InChIKeyBMKQDDYKOIUYIU-UHFFFAOYSA-L
XLogP-3.93
TPSA131.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.98
LogP ≤ 5-3.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[bis[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid
CID 101152444
bis(N,N-dimethylformamide);manganese(2+);1-(1-methylbenzimidazol-2-yl)-N,N-bis[(1-methylbenzimidazol-2-yl)methyl]methanamine;2-methylprop-2-enoate;perchlorate
CID 139079745
3-[2-[methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]ethyl]imidazolidine-2,4-dione
CID 71923300
methyl 2-[bis[(1-methylbenzimidazol-2-yl)methyl]amino]acetate
CID 86237797
N-[(1-methylbenzimidazol-2-yl)methyl]-4-methylsulfanylbutan-2-amine
CID 115640025
2-(iodomethyl)-1-methylbenzimidazole
CID 20803299
1-methyl-2-[4-(1-methylbenzimidazol-2-yl)butyl]benzimidazole
CID 171320881
1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropan-2-ol
CID 79754354
2-(benzimidazol-1-ylmethyl)-1-methylbenzimidazole
CID 659092
N-[(1-methylbenzimidazol-2-yl)methyl]-2-pyridin-2-yl-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]ethanamine
CID 22256513
(E)-N-methyl-N,N',N'-tris[(1-methylbenzimidazol-2-yl)methyl]ethene-1,2-diamine
CID 22114991
(E)-N-benzyl-N,N',N'-tris[(1-methylbenzimidazol-2-yl)methyl]ethene-1,2-diamine
CID 22114999

Frequently Asked Questions

What is the IUPAC name of copper;N,N-bis[(1-methylbenzimidazol-2-yl)methyl]-2-methylsulfanylethanamine;chloride;perchlorate?
The IUPAC name of copper;N,N-bis[(1-methylbenzimidazol-2-yl)methyl]-2-methylsulfanylethanamine;chloride;perchlorate (CID 139186307) is copper;N,N-bis[(1-methylbenzimidazol-2-yl)methyl]-2-methylsulfanylethanamine;chloride;perchlorate.
What is the SMILES notation for copper;N,N-bis[(1-methylbenzimidazol-2-yl)methyl]-2-methylsulfanylethanamine;chloride;perchlorate?
The canonical SMILES for copper;N,N-bis[(1-methylbenzimidazol-2-yl)methyl]-2-methylsulfanylethanamine;chloride;perchlorate is CSCCN(Cc1nc2ccccc2n1C)Cc1nc2ccccc2n1C.[Cl-].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of copper;N,N-bis[(1-methylbenzimidazol-2-yl)methyl]-2-methylsulfanylethanamine;chloride;perchlorate?
The InChIKey is BMKQDDYKOIUYIU-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25N5S.ClHO4.ClH.Cu/c1-24-18-10-6-4-8-16(18)22-20(24)14-26(12-13-27-3)15-21-23-17-9-5-7-11-19(17)25(21)2;2-1(3,4)5;;/h4-11H,12-15H2,1-3H3;(H,2,3,4,5);1H;/q;;;+2/p-2.
What are the key properties of copper;N,N-bis[(1-methylbenzimidazol-2-yl)methyl]-2-methylsulfanylethanamine;chloride;perchlorate?
copper;N,N-bis[(1-methylbenzimidazol-2-yl)methyl]-2-methylsulfanylethanamine;chloride;perchlorate has a molecular weight of 577.98 g/mol, XLogP of -3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper;N,N-bis[(1-methylbenzimidazol-2-yl)methyl]-2-methylsulfanylethanamine;chloride;perchlorate is sourced from PubChem (CID 139186307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).