acetic acid;1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-ol;manganese;bis(trifluoromethanesulfonate)

C47H54F6Mn2N10O9S2-2 — CID 162291988

About acetic acid;1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-ol;manganese;bis(trifluoromethanesulfonate)

acetic acid;1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-ol;manganese;bis(trifluoromethanesulfonate) (PubChem CID 162291988) has the molecular formula C47H54F6Mn2N10O9S2-2 and a molecular weight of 1191.01 g/mol. Its IUPAC name is acetic acid;1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-ol;manganese;bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: acetic acid;1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-ol;manganese;bis(trifluoromethanesulfonate)
• PubChem CID: 162291988
• Molecular Formula: C47H54F6Mn2N10O9S2-2
• Molecular Weight: 1191.01 g/mol
• Exact Mass: 1190.22
• IUPAC Name: acetic acid;1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-ol;manganese;bis(trifluoromethanesulfonate)
• SMILES: CC(=O)O.CCn1c(CN(Cc2nc3ccccc3n2CC)CC(O)CN(Cc2nc3ccccc3n2CC)Cc2nc3ccccc3n2CC)nc2ccccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn].[Mn]
• InChI: InChI=1S/C43H50N10O.C2H4O2.2CHF3O3S.2Mn/c1-5-50-36-21-13-9-17-32(36)44-40(50)27-48(28-41-45-33-18-10-14-22-37(33)51(41)6-2)25-31(54)26-49(29-42-46-34-19-11-15-23-38(34)52(42)7-3)30-43-47-35-20-12-16-24-39(35)53(43)8-4;1-2(3)4;2*2-1(3,4)8(5,6)7;;/h9-24,31,54H,5-8,25-30H2,1-4H3;1H3,(H,3,4);2*(H,5,6,7);;/p-2
• InChIKey: ZZESVMWUOPYSMP-UHFFFAOYSA-L
• XLogP: 7.42
• TPSA: 249.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.01
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-ol;manganese;bis(trifluoromethanesulfonate)?

The IUPAC name of acetic acid;1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-ol;manganese;bis(trifluoromethanesulfonate) (CID 162291988) is acetic acid;1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-ol;manganese;bis(trifluoromethanesulfonate).

What is the SMILES notation for acetic acid;1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-ol;manganese;bis(trifluoromethanesulfonate)?

The canonical SMILES for acetic acid;1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-ol;manganese;bis(trifluoromethanesulfonate) is CC(=O)O.CCn1c(CN(Cc2nc3ccccc3n2CC)CC(O)CN(Cc2nc3ccccc3n2CC)Cc2nc3ccccc3n2CC)nc2ccccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn].[Mn].

What is the InChIKey of acetic acid;1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-ol;manganese;bis(trifluoromethanesulfonate)?

The InChIKey is ZZESVMWUOPYSMP-UHFFFAOYSA-L. The full InChI is InChI=1S/C43H50N10O.C2H4O2.2CHF3O3S.2Mn/c1-5-50-36-21-13-9-17-32(36)44-40(50)27-48(28-41-45-33-18-10-14-22-37(33)51(41)6-2)25-31(54)26-49(29-42-46-34-19-11-15-23-38(34)52(42)7-3)30-43-47-35-20-12-16-24-39(35)53(43)8-4;1-2(3)4;2*2-1(3,4)8(5,6)7;;/h9-24,31,54H,5-8,25-30H2,1-4H3;1H3,(H,3,4);2*(H,5,6,7);;/p-2.

What are the key properties of acetic acid;1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-ol;manganese;bis(trifluoromethanesulfonate)?

acetic acid;1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-ol;manganese;bis(trifluoromethanesulfonate) has a molecular weight of 1191.01 g/mol, XLogP of 7.42, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;1,3-bis[bis[(1-ethylbenzimidazol-2-yl)methyl]amino]propan-2-ol;manganese;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 162291988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).