N-[4-[[(2Z)-2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluorophenyl]-2-methoxy-6-methyl-N'-[(E)-pent-1-enyl]-3-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)benzenecarboximidamide

C35H44FN6O2+ — CID 171095294

IUPACN-[4-[[(2Z)-2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluorophenyl]-2-methoxy-6-methyl-N'-[(E)-pent-1-enyl]-3-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)benzenecarboximidamide
SMILESC/C=N\N1C=CC(Oc2ccc(N/C(=N\C=C\CCC)c3c(C)ccc([N+]4=CCNCC4)c3OC)c(F)c2)=C/C1=C(\C)CC
InChIInChI=1S/C35H44FN6O2/c1-7-10-11-17-38-35(33-26(5)12-15-31(34(33)43-6)41-21-18-37-19-22-41)40-30-14-13-27(23-29(30)36)44-28-16-20-42(39-9-3)32(24-28)25(4)8-2/h9,11-17,20-21,23-24,37H,7-8,10,18-19,22H2,1-6H3,(H,38,40)/q+1/b17-11+,32-25-,39-9-
InChIKeyXVDLUORPMWYACM-CRPKGOFJSA-N
MW599.78 g/mol
LogP7.41
Rot. Bonds11

About N-[4-[[(2Z)-2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluorophenyl]-2-methoxy-6-methyl-N'-[(E)-pent-1-enyl]-3-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)benzenecarboximidamide

N-[4-[[(2Z)-2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluorophenyl]-2-methoxy-6-methyl-N'-[(E)-pent-1-enyl]-3-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)benzenecarboximidamide (PubChem CID 171095294) has the molecular formula C35H44FN6O2+ and a molecular weight of 599.78 g/mol. Its IUPAC name is N-[4-[[(2Z)-2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluorophenyl]-2-methoxy-6-methyl-N'-[(E)-pent-1-enyl]-3-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)benzenecarboximidamide.

Molecular Properties

Compound NameN-[4-[[(2Z)-2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluorophenyl]-2-methoxy-6-methyl-N'-[(E)-pent-1-enyl]-3-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)benzenecarboximidamide
PubChem CID171095294
Molecular FormulaC35H44FN6O2+
Molecular Weight599.78 g/mol
Exact Mass599.35
IUPAC NameN-[4-[[(2Z)-2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluorophenyl]-2-methoxy-6-methyl-N'-[(E)-pent-1-enyl]-3-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)benzenecarboximidamide
SMILESC/C=N\N1C=CC(Oc2ccc(N/C(=N\C=C\CCC)c3c(C)ccc([N+]4=CCNCC4)c3OC)c(F)c2)=C/C1=C(\C)CC
InChIInChI=1S/C35H44FN6O2/c1-7-10-11-17-38-35(33-26(5)12-15-31(34(33)43-6)41-21-18-37-19-22-41)40-30-14-13-27(23-29(30)36)44-28-16-20-42(39-9-3)32(24-28)25(4)8-2/h9,11-17,20-21,23-24,37H,7-8,10,18-19,22H2,1-6H3,(H,38,40)/q+1/b17-11+,32-25-,39-9-
InChIKeyXVDLUORPMWYACM-CRPKGOFJSA-N
XLogP7.41
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.78
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2Z)-2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluorophenyl]-2-methoxy-6-methyl-N'-[(E)-pent-1-enyl]-3-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)benzenecarboximidamide?
The IUPAC name of N-[4-[[(2Z)-2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluorophenyl]-2-methoxy-6-methyl-N'-[(E)-pent-1-enyl]-3-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)benzenecarboximidamide (CID 171095294) is N-[4-[[(2Z)-2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluorophenyl]-2-methoxy-6-methyl-N'-[(E)-pent-1-enyl]-3-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)benzenecarboximidamide.
What is the SMILES notation for N-[4-[[(2Z)-2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluorophenyl]-2-methoxy-6-methyl-N'-[(E)-pent-1-enyl]-3-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)benzenecarboximidamide?
The canonical SMILES for N-[4-[[(2Z)-2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluorophenyl]-2-methoxy-6-methyl-N'-[(E)-pent-1-enyl]-3-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)benzenecarboximidamide is C/C=N\N1C=CC(Oc2ccc(N/C(=N\C=C\CCC)c3c(C)ccc([N+]4=CCNCC4)c3OC)c(F)c2)=C/C1=C(\C)CC.
What is the InChIKey of N-[4-[[(2Z)-2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluorophenyl]-2-methoxy-6-methyl-N'-[(E)-pent-1-enyl]-3-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)benzenecarboximidamide?
The InChIKey is XVDLUORPMWYACM-CRPKGOFJSA-N. The full InChI is InChI=1S/C35H44FN6O2/c1-7-10-11-17-38-35(33-26(5)12-15-31(34(33)43-6)41-21-18-37-19-22-41)40-30-14-13-27(23-29(30)36)44-28-16-20-42(39-9-3)32(24-28)25(4)8-2/h9,11-17,20-21,23-24,37H,7-8,10,18-19,22H2,1-6H3,(H,38,40)/q+1/b17-11+,32-25-,39-9-.
What are the key properties of N-[4-[[(2Z)-2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluorophenyl]-2-methoxy-6-methyl-N'-[(E)-pent-1-enyl]-3-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)benzenecarboximidamide?
N-[4-[[(2Z)-2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluorophenyl]-2-methoxy-6-methyl-N'-[(E)-pent-1-enyl]-3-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)benzenecarboximidamide has a molecular weight of 599.78 g/mol, XLogP of 7.41, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2Z)-2-butan-2-ylidene-1-[(Z)-ethylideneamino]-4-pyridinyl]oxy]-2-fluorophenyl]-2-methoxy-6-methyl-N'-[(E)-pent-1-enyl]-3-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)benzenecarboximidamide is sourced from PubChem (CID 171095294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).