zinc;bis(N-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-ylethanamine);dihexafluorophosphate

C24H32F12N8P2Zn — CID 139077792

IUPACzinc;bis(N-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-ylethanamine);dihexafluorophosphate
SMILESCn1ccnc1CNCCc1ccccn1.Cn1ccnc1CNCCc1ccccn1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Zn+2]
InChIInChI=1S/2C12H16N4.2F6P.Zn/c2*1-16-9-8-15-12(16)10-13-7-5-11-4-2-3-6-14-11;2*1-7(2,3,4,5)6;/h2*2-4,6,8-9,13H,5,7,10H2,1H3;;;/q;;2*-1;+2
InChIKeyTZIXUAYSXZUYGY-UHFFFAOYSA-N
MW787.89 g/mol
LogP9.06
Rot. Bonds10

About zinc;bis(N-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-ylethanamine);dihexafluorophosphate

zinc;bis(N-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-ylethanamine);dihexafluorophosphate (PubChem CID 139077792) has the molecular formula C24H32F12N8P2Zn and a molecular weight of 787.89 g/mol. Its IUPAC name is zinc;bis(N-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-ylethanamine);dihexafluorophosphate.

Molecular Properties

Compound Namezinc;bis(N-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-ylethanamine);dihexafluorophosphate
PubChem CID139077792
Molecular FormulaC24H32F12N8P2Zn
Molecular Weight787.89 g/mol
Exact Mass786.13
IUPAC Namezinc;bis(N-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-ylethanamine);dihexafluorophosphate
SMILESCn1ccnc1CNCCc1ccccn1.Cn1ccnc1CNCCc1ccccn1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Zn+2]
InChIInChI=1S/2C12H16N4.2F6P.Zn/c2*1-16-9-8-15-12(16)10-13-7-5-11-4-2-3-6-14-11;2*1-7(2,3,4,5)6;/h2*2-4,6,8-9,13H,5,7,10H2,1H3;;;/q;;2*-1;+2
InChIKeyTZIXUAYSXZUYGY-UHFFFAOYSA-N
XLogP9.06
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.89
LogP ≤ 59.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc;bis(N-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-ylethanamine);dihexafluorophosphate?
The IUPAC name of zinc;bis(N-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-ylethanamine);dihexafluorophosphate (CID 139077792) is zinc;bis(N-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-ylethanamine);dihexafluorophosphate.
What is the SMILES notation for zinc;bis(N-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-ylethanamine);dihexafluorophosphate?
The canonical SMILES for zinc;bis(N-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-ylethanamine);dihexafluorophosphate is Cn1ccnc1CNCCc1ccccn1.Cn1ccnc1CNCCc1ccccn1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Zn+2].
What is the InChIKey of zinc;bis(N-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-ylethanamine);dihexafluorophosphate?
The InChIKey is TZIXUAYSXZUYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H16N4.2F6P.Zn/c2*1-16-9-8-15-12(16)10-13-7-5-11-4-2-3-6-14-11;2*1-7(2,3,4,5)6;/h2*2-4,6,8-9,13H,5,7,10H2,1H3;;;/q;;2*-1;+2.
What are the key properties of zinc;bis(N-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-ylethanamine);dihexafluorophosphate?
zinc;bis(N-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-ylethanamine);dihexafluorophosphate has a molecular weight of 787.89 g/mol, XLogP of 9.06, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(N-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-ylethanamine);dihexafluorophosphate is sourced from PubChem (CID 139077792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).