chromium(2+);methanol;methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;ditetrafluoroborate

C31H37B2CrF8N7O7 — CID 139138045

IUPACchromium(2+);methanol;methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;ditetrafluoroborate
SMILESCO.COC(=O)c1ccc(/C=N/CCN(CC/N=C/c2ccc(C(=O)OC)cn2)CC/N=C/c2ccc(C(=O)OC)cn2)nc1.F[B-](F)(F)F.F[B-](F)(F)F.[Cr+2]
InChIInChI=1S/C30H33N7O6.CH4O.2BF4.Cr/c1-41-28(38)22-4-7-25(34-16-22)19-31-10-13-37(14-11-32-20-26-8-5-23(17-35-26)29(39)42-2)15-12-33-21-27-9-6-24(18-36-27)30(40)43-3;1-2;2*2-1(3,4)5;/h4-9,16-21H,10-15H2,1-3H3;2H,1H3;;;/q;;2*-1;+2/b31-19+,32-20+,33-21+;;;;
InChIKeyXZVOHLSAYNHRSR-QJHBISSISA-N
MW845.28 g/mol
LogP4.40
Rot. Bonds15

About chromium(2+);methanol;methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;ditetrafluoroborate

chromium(2+);methanol;methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;ditetrafluoroborate (PubChem CID 139138045) has the molecular formula C31H37B2CrF8N7O7 and a molecular weight of 845.28 g/mol. Its IUPAC name is chromium(2+);methanol;methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;ditetrafluoroborate.

Molecular Properties

Compound Namechromium(2+);methanol;methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;ditetrafluoroborate
PubChem CID139138045
Molecular FormulaC31H37B2CrF8N7O7
Molecular Weight845.28 g/mol
Exact Mass845.22
IUPAC Namechromium(2+);methanol;methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;ditetrafluoroborate
SMILESCO.COC(=O)c1ccc(/C=N/CCN(CC/N=C/c2ccc(C(=O)OC)cn2)CC/N=C/c2ccc(C(=O)OC)cn2)nc1.F[B-](F)(F)F.F[B-](F)(F)F.[Cr+2]
InChIInChI=1S/C30H33N7O6.CH4O.2BF4.Cr/c1-41-28(38)22-4-7-25(34-16-22)19-31-10-13-37(14-11-32-20-26-8-5-23(17-35-26)29(39)42-2)15-12-33-21-27-9-6-24(18-36-27)30(40)43-3;1-2;2*2-1(3,4)5;/h4-9,16-21H,10-15H2,1-3H3;2H,1H3;;;/q;;2*-1;+2/b31-19+,32-20+,33-21+;;;;
InChIKeyXZVOHLSAYNHRSR-QJHBISSISA-N
XLogP4.40
TPSA178.12 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.28
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Manganese(2+);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;bis(trifluoromethanesulfonate)
CID 139138046
Iron(2+);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;bis(trifluoromethanesulfonate)
CID 139138047
Trimethyl 6,6',6''(nitrilotris(methylene))trinicotinate
CID 11216273
Chlororuthenium;methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane
CID 134992369
Bis(acetonitrile);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;nickel(2+);diperchlorate
CID 139138049
Chromium(3+);tris(methyl 6-(ethyliminomethyl)pyridine-3-carboxylate);tritetrafluoroborate
CID 139139000
6-[[4-[(5-Carboxy-2-pyridinyl)methyl]-7-(pyridin-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]pyridine-3-carboxylic acid;iron(5+);chloride;tetrafluoroborate;hydrate
CID 168348367
Methyl 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate
CID 11581063
Methyl 6-(((3-(bis(pyridin-2-ylmethyl)amino)-2-hydroxypropyl)(pyridin-2-ylmethyl)amino)methyl)nicotinate
CID 23024618
6-[[Bis[(5-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid
CID 101366404
6-[[Bis(2-pyridinylmethyl)amino]methyl]-3-pyridinecarboxylic acid
CID 131879356
Methyl 6-[[[5-[hydroxy(methoxy)methyl]-2-pyridinyl]methyl-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate
CID 134274854

Frequently Asked Questions

What is the IUPAC name of chromium(2+);methanol;methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;ditetrafluoroborate?
The IUPAC name of chromium(2+);methanol;methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;ditetrafluoroborate (CID 139138045) is chromium(2+);methanol;methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;ditetrafluoroborate.
What is the SMILES notation for chromium(2+);methanol;methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;ditetrafluoroborate?
The canonical SMILES for chromium(2+);methanol;methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;ditetrafluoroborate is CO.COC(=O)c1ccc(/C=N/CCN(CC/N=C/c2ccc(C(=O)OC)cn2)CC/N=C/c2ccc(C(=O)OC)cn2)nc1.F[B-](F)(F)F.F[B-](F)(F)F.[Cr+2].
What is the InChIKey of chromium(2+);methanol;methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;ditetrafluoroborate?
The InChIKey is XZVOHLSAYNHRSR-QJHBISSISA-N. The full InChI is InChI=1S/C30H33N7O6.CH4O.2BF4.Cr/c1-41-28(38)22-4-7-25(34-16-22)19-31-10-13-37(14-11-32-20-26-8-5-23(17-35-26)29(39)42-2)15-12-33-21-27-9-6-24(18-36-27)30(40)43-3;1-2;2*2-1(3,4)5;/h4-9,16-21H,10-15H2,1-3H3;2H,1H3;;;/q;;2*-1;+2/b31-19+,32-20+,33-21+;;;;.
What are the key properties of chromium(2+);methanol;methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;ditetrafluoroborate?
chromium(2+);methanol;methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;ditetrafluoroborate has a molecular weight of 845.28 g/mol, XLogP of 4.40, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for chromium(2+);methanol;methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;ditetrafluoroborate is sourced from PubChem (CID 139138045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).