azanylidynemanganese;2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one

C26H44MnN7O2 — CID 135723054

IUPACazanylidynemanganese;2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
SMILESCCCCCCn1[nH]c(C)c(/C(C)=N/CC/N=C(\C)c2c(C)[nH]n(CCCCCC)c2=O)c1=O.N#[Mn]
InChIInChI=1S/C26H44N6O2.Mn.N/c1-7-9-11-13-17-31-25(33)23(21(5)29-31)19(3)27-15-16-28-20(4)24-22(6)30-32(26(24)34)18-14-12-10-8-2;;/h29-30H,7-18H2,1-6H3;;/b27-19+,28-20+;;
InChIKeyRRQKATPRXHOXEK-BSNXRDJESA-N
MW541.62 g/mol
LogP4.77
Rot. Bonds15

About azanylidynemanganese;2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one

azanylidynemanganese;2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 135723054) has the molecular formula C26H44MnN7O2 and a molecular weight of 541.62 g/mol. Its IUPAC name is azanylidynemanganese;2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Nameazanylidynemanganese;2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
PubChem CID135723054
Molecular FormulaC26H44MnN7O2
Molecular Weight541.62 g/mol
Exact Mass541.29
IUPAC Nameazanylidynemanganese;2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
SMILESCCCCCCn1[nH]c(C)c(/C(C)=N/CC/N=C(\C)c2c(C)[nH]n(CCCCCC)c2=O)c1=O.N#[Mn]
InChIInChI=1S/C26H44N6O2.Mn.N/c1-7-9-11-13-17-31-25(33)23(21(5)29-31)19(3)27-15-16-28-20(4)24-22(6)30-32(26(24)34)18-14-12-10-8-2;;/h29-30H,7-18H2,1-6H3;;/b27-19+,28-20+;;
InChIKeyRRQKATPRXHOXEK-BSNXRDJESA-N
XLogP4.77
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.62
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azanylidynemanganese;2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of azanylidynemanganese;2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one (CID 135723054) is azanylidynemanganese;2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for azanylidynemanganese;2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for azanylidynemanganese;2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one is CCCCCCn1[nH]c(C)c(/C(C)=N/CC/N=C(\C)c2c(C)[nH]n(CCCCCC)c2=O)c1=O.N#[Mn].
What is the InChIKey of azanylidynemanganese;2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is RRQKATPRXHOXEK-BSNXRDJESA-N. The full InChI is InChI=1S/C26H44N6O2.Mn.N/c1-7-9-11-13-17-31-25(33)23(21(5)29-31)19(3)27-15-16-28-20(4)24-22(6)30-32(26(24)34)18-14-12-10-8-2;;/h29-30H,7-18H2,1-6H3;;/b27-19+,28-20+;;.
What are the key properties of azanylidynemanganese;2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?
azanylidynemanganese;2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 541.62 g/mol, XLogP of 4.77, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azanylidynemanganese;2-hexyl-4-[N-[2-[1-(2-hexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)ethylideneamino]ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 135723054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).