bis(manganese(2+));bis(N-[(1-methylimidazol-2-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);diacetate;diperchlorate

C38H44Cl2Mn2N10O12 — CID 139133293

IUPACbis(manganese(2+));bis(N-[(1-methylimidazol-2-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);diacetate;diperchlorate
SMILESCC(=O)[O-].CC(=O)[O-].Cn1ccnc1CN(Cc1ccccn1)Cc1ccccn1.Cn1ccnc1CN(Cc1ccccn1)Cc1ccccn1.[Mn+2].[Mn+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C17H19N5.2C2H4O2.2ClHO4.2Mn/c2*1-21-11-10-20-17(21)14-22(12-15-6-2-4-8-18-15)13-16-7-3-5-9-19-16;2*1-2(3)4;2*2-1(3,4)5;;/h2*2-11H,12-14H2,1H3;2*1H3,(H,3,4);2*(H,2,3,4,5);;/q;;;;;;2*+2/p-4
InChIKeyBEVQSYNQKTTYCQ-UHFFFAOYSA-J
MW1013.61 g/mol
LogP-7.18
Rot. Bonds12

About bis(manganese(2+));bis(N-[(1-methylimidazol-2-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);diacetate;diperchlorate

bis(manganese(2+));bis(N-[(1-methylimidazol-2-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);diacetate;diperchlorate (PubChem CID 139133293) has the molecular formula C38H44Cl2Mn2N10O12 and a molecular weight of 1013.61 g/mol. Its IUPAC name is bis(manganese(2+));bis(N-[(1-methylimidazol-2-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);diacetate;diperchlorate.

Molecular Properties

Compound Namebis(manganese(2+));bis(N-[(1-methylimidazol-2-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);diacetate;diperchlorate
PubChem CID139133293
Molecular FormulaC38H44Cl2Mn2N10O12
Molecular Weight1013.61 g/mol
Exact Mass1012.13
IUPAC Namebis(manganese(2+));bis(N-[(1-methylimidazol-2-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);diacetate;diperchlorate
SMILESCC(=O)[O-].CC(=O)[O-].Cn1ccnc1CN(Cc1ccccn1)Cc1ccccn1.Cn1ccnc1CN(Cc1ccccn1)Cc1ccccn1.[Mn+2].[Mn+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C17H19N5.2C2H4O2.2ClHO4.2Mn/c2*1-21-11-10-20-17(21)14-22(12-15-6-2-4-8-18-15)13-16-7-3-5-9-19-16;2*1-2(3)4;2*2-1(3,4)5;;/h2*2-11H,12-14H2,1H3;2*1H3,(H,3,4);2*(H,2,3,4,5);;/q;;;;;;2*+2/p-4
InChIKeyBEVQSYNQKTTYCQ-UHFFFAOYSA-J
XLogP-7.18
TPSA358.42 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.61
LogP ≤ 5-7.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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Frequently Asked Questions

What is the IUPAC name of bis(manganese(2+));bis(N-[(1-methylimidazol-2-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);diacetate;diperchlorate?
The IUPAC name of bis(manganese(2+));bis(N-[(1-methylimidazol-2-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);diacetate;diperchlorate (CID 139133293) is bis(manganese(2+));bis(N-[(1-methylimidazol-2-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);diacetate;diperchlorate.
What is the SMILES notation for bis(manganese(2+));bis(N-[(1-methylimidazol-2-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);diacetate;diperchlorate?
The canonical SMILES for bis(manganese(2+));bis(N-[(1-methylimidazol-2-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);diacetate;diperchlorate is CC(=O)[O-].CC(=O)[O-].Cn1ccnc1CN(Cc1ccccn1)Cc1ccccn1.Cn1ccnc1CN(Cc1ccccn1)Cc1ccccn1.[Mn+2].[Mn+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of bis(manganese(2+));bis(N-[(1-methylimidazol-2-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);diacetate;diperchlorate?
The InChIKey is BEVQSYNQKTTYCQ-UHFFFAOYSA-J. The full InChI is InChI=1S/2C17H19N5.2C2H4O2.2ClHO4.2Mn/c2*1-21-11-10-20-17(21)14-22(12-15-6-2-4-8-18-15)13-16-7-3-5-9-19-16;2*1-2(3)4;2*2-1(3,4)5;;/h2*2-11H,12-14H2,1H3;2*1H3,(H,3,4);2*(H,2,3,4,5);;/q;;;;;;2*+2/p-4.
What are the key properties of bis(manganese(2+));bis(N-[(1-methylimidazol-2-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);diacetate;diperchlorate?
bis(manganese(2+));bis(N-[(1-methylimidazol-2-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);diacetate;diperchlorate has a molecular weight of 1013.61 g/mol, XLogP of -7.18, 12 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(manganese(2+));bis(N-[(1-methylimidazol-2-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);diacetate;diperchlorate is sourced from PubChem (CID 139133293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).