acetonitrile;bis(manganese(3+));bis(N-[(1-methylimidazol-2-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);oxygen(2-);acetate;triperchlorate

C38H44Cl3Mn2N11O15 — CID 139133294

IUPACacetonitrile;bis(manganese(3+));bis(N-[(1-methylimidazol-2-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);oxygen(2-);acetate;triperchlorate
SMILESCC#N.CC(=O)[O-].Cn1ccnc1CN(Cc1ccccn1)Cc1ccccn1.Cn1ccnc1CN(Cc1ccccn1)Cc1ccccn1.[Mn+3].[Mn+3].[O-2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C17H19N5.C2H3N.C2H4O2.3ClHO4.2Mn.O/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;1-2-3;1-2(3)4;3*2-1(3,4)5;;;/h2*2-11H,12-14H2,1H3;1H3;1H3,(H,3,4);3*(H,2,3,4,5);;;/q;;;;;;;2*+3;-2/p-4
InChIKeyYDJHOWJPXZWKMB-UHFFFAOYSA-J
MW1111.07 g/mol
LogP-10.28
Rot. Bonds12

About acetonitrile;bis(manganese(3+));bis(N-[(1-methylimidazol-2-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);oxygen(2-);acetate;triperchlorate

acetonitrile;bis(manganese(3+));bis(N-[(1-methylimidazol-2-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);oxygen(2-);acetate;triperchlorate (PubChem CID 139133294) has the molecular formula C38H44Cl3Mn2N11O15 and a molecular weight of 1111.07 g/mol. Its IUPAC name is acetonitrile;bis(manganese(3+));bis(N-[(1-methylimidazol-2-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);oxygen(2-);acetate;triperchlorate.

Molecular Properties

Compound Nameacetonitrile;bis(manganese(3+));bis(N-[(1-methylimidazol-2-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);oxygen(2-);acetate;triperchlorate
PubChem CID139133294
Molecular FormulaC38H44Cl3Mn2N11O15
Molecular Weight1111.07 g/mol
Exact Mass1109.08
IUPAC Nameacetonitrile;bis(manganese(3+));bis(N-[(1-methylimidazol-2-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);oxygen(2-);acetate;triperchlorate
SMILESCC#N.CC(=O)[O-].Cn1ccnc1CN(Cc1ccccn1)Cc1ccccn1.Cn1ccnc1CN(Cc1ccccn1)Cc1ccccn1.[Mn+3].[Mn+3].[O-2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C17H19N5.C2H3N.C2H4O2.3ClHO4.2Mn.O/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;1-2-3;1-2(3)4;3*2-1(3,4)5;;;/h2*2-11H,12-14H2,1H3;1H3;1H3,(H,3,4);3*(H,2,3,4,5);;;/q;;;;;;;2*+3;-2/p-4
InChIKeyYDJHOWJPXZWKMB-UHFFFAOYSA-J
XLogP-10.28
TPSA462.82 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001111.07
LogP ≤ 5-10.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;bis(manganese(3+));bis(N-[(1-methylimidazol-2-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);oxygen(2-);acetate;triperchlorate?
The IUPAC name of acetonitrile;bis(manganese(3+));bis(N-[(1-methylimidazol-2-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);oxygen(2-);acetate;triperchlorate (CID 139133294) is acetonitrile;bis(manganese(3+));bis(N-[(1-methylimidazol-2-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);oxygen(2-);acetate;triperchlorate.
What is the SMILES notation for acetonitrile;bis(manganese(3+));bis(N-[(1-methylimidazol-2-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);oxygen(2-);acetate;triperchlorate?
The canonical SMILES for acetonitrile;bis(manganese(3+));bis(N-[(1-methylimidazol-2-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);oxygen(2-);acetate;triperchlorate is CC#N.CC(=O)[O-].Cn1ccnc1CN(Cc1ccccn1)Cc1ccccn1.Cn1ccnc1CN(Cc1ccccn1)Cc1ccccn1.[Mn+3].[Mn+3].[O-2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of acetonitrile;bis(manganese(3+));bis(N-[(1-methylimidazol-2-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);oxygen(2-);acetate;triperchlorate?
The InChIKey is YDJHOWJPXZWKMB-UHFFFAOYSA-J. The full InChI is InChI=1S/2C17H19N5.C2H3N.C2H4O2.3ClHO4.2Mn.O/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;1-2-3;1-2(3)4;3*2-1(3,4)5;;;/h2*2-11H,12-14H2,1H3;1H3;1H3,(H,3,4);3*(H,2,3,4,5);;;/q;;;;;;;2*+3;-2/p-4.
What are the key properties of acetonitrile;bis(manganese(3+));bis(N-[(1-methylimidazol-2-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);oxygen(2-);acetate;triperchlorate?
acetonitrile;bis(manganese(3+));bis(N-[(1-methylimidazol-2-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);oxygen(2-);acetate;triperchlorate has a molecular weight of 1111.07 g/mol, XLogP of -10.28, 12 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;bis(manganese(3+));bis(N-[(1-methylimidazol-2-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);oxygen(2-);acetate;triperchlorate is sourced from PubChem (CID 139133294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).