N-(4-icosoxy-2-methylphenyl)ethanimine;N-(4-icosoxy-2-methylphenyl)-1-pyridin-3-ylethanimine;iron

C63H104FeN3O2- — CID 87864333

IUPACN-(4-icosoxy-2-methylphenyl)ethanimine;N-(4-icosoxy-2-methylphenyl)-1-pyridin-3-ylethanimine;iron
SMILESC/[C-]=N\c1ccc(OCCCCCCCCCCCCCCCCCCCC)cc1C.CCCCCCCCCCCCCCCCCCCCOc1ccc(/N=C(\C)c2cccnc2)c(C)c1.[Fe]
InChIInChI=1S/C34H54N2O.C29H50NO.Fe/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37-33-24-25-34(30(2)28-33)36-31(3)32-23-22-26-35-29-32;1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-31-28-23-24-29(30-5-2)27(3)26-28;/h22-26,28-29H,4-21,27H2,1-3H3;23-24,26H,4,6-22,25H2,1-3H3;/q;-1;/b36-31+;;
InChIKeySCLHEQIYAMAURB-FLLPHLDTSA-N
MW991.39 g/mol
LogP20.96
Rot. Bonds43

About N-(4-icosoxy-2-methylphenyl)ethanimine;N-(4-icosoxy-2-methylphenyl)-1-pyridin-3-ylethanimine;iron

N-(4-icosoxy-2-methylphenyl)ethanimine;N-(4-icosoxy-2-methylphenyl)-1-pyridin-3-ylethanimine;iron (PubChem CID 87864333) has the molecular formula C63H104FeN3O2- and a molecular weight of 991.39 g/mol. Its IUPAC name is N-(4-icosoxy-2-methylphenyl)ethanimine;N-(4-icosoxy-2-methylphenyl)-1-pyridin-3-ylethanimine;iron.

Molecular Properties

Compound NameN-(4-icosoxy-2-methylphenyl)ethanimine;N-(4-icosoxy-2-methylphenyl)-1-pyridin-3-ylethanimine;iron
PubChem CID87864333
Molecular FormulaC63H104FeN3O2-
Molecular Weight991.39 g/mol
Exact Mass990.75
IUPAC NameN-(4-icosoxy-2-methylphenyl)ethanimine;N-(4-icosoxy-2-methylphenyl)-1-pyridin-3-ylethanimine;iron
SMILESC/[C-]=N\c1ccc(OCCCCCCCCCCCCCCCCCCCC)cc1C.CCCCCCCCCCCCCCCCCCCCOc1ccc(/N=C(\C)c2cccnc2)c(C)c1.[Fe]
InChIInChI=1S/C34H54N2O.C29H50NO.Fe/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37-33-24-25-34(30(2)28-33)36-31(3)32-23-22-26-35-29-32;1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-31-28-23-24-29(30-5-2)27(3)26-28;/h22-26,28-29H,4-21,27H2,1-3H3;23-24,26H,4,6-22,25H2,1-3H3;/q;-1;/b36-31+;;
InChIKeySCLHEQIYAMAURB-FLLPHLDTSA-N
XLogP20.96
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds43
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.39
LogP ≤ 520.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-icosoxy-3,5-diphenylphenyl)-1-pyridin-3-ylethanimine;iron
CID 87867411
3-octadecoxypyridine
CID 175800212
N-[1-(3-decoxyphenyl)ethylidene]hydroxylamine
CID 76999592
3-(4-pentoxyphenyl)-1-pyridin-3-ylpropan-1-one
CID 82185385
[4-[(4-decoxyphenyl)diazenyl]phenyl] pyridine-3-carboxylate
CID 101147347
3-[1-(4-butoxyphenyl)prop-1-en-2-yl]pyridine
CID 139780821
3-(4-octoxyphenyl)pyridine
CID 90176946
heptyl pyridine-3-carboxylate
CID 531638
N-(1-pyridin-3-ylethylideneamino)heptanamide
CID 4162270
N-(1-pyridin-3-ylethylideneamino)nonanamide
CID 5136280
1-(3-henicosoxyphenyl)ethanone
CID 23127401
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687

Frequently Asked Questions

What is the IUPAC name of N-(4-icosoxy-2-methylphenyl)ethanimine;N-(4-icosoxy-2-methylphenyl)-1-pyridin-3-ylethanimine;iron?
The IUPAC name of N-(4-icosoxy-2-methylphenyl)ethanimine;N-(4-icosoxy-2-methylphenyl)-1-pyridin-3-ylethanimine;iron (CID 87864333) is N-(4-icosoxy-2-methylphenyl)ethanimine;N-(4-icosoxy-2-methylphenyl)-1-pyridin-3-ylethanimine;iron.
What is the SMILES notation for N-(4-icosoxy-2-methylphenyl)ethanimine;N-(4-icosoxy-2-methylphenyl)-1-pyridin-3-ylethanimine;iron?
The canonical SMILES for N-(4-icosoxy-2-methylphenyl)ethanimine;N-(4-icosoxy-2-methylphenyl)-1-pyridin-3-ylethanimine;iron is C/[C-]=N\c1ccc(OCCCCCCCCCCCCCCCCCCCC)cc1C.CCCCCCCCCCCCCCCCCCCCOc1ccc(/N=C(\C)c2cccnc2)c(C)c1.[Fe].
What is the InChIKey of N-(4-icosoxy-2-methylphenyl)ethanimine;N-(4-icosoxy-2-methylphenyl)-1-pyridin-3-ylethanimine;iron?
The InChIKey is SCLHEQIYAMAURB-FLLPHLDTSA-N. The full InChI is InChI=1S/C34H54N2O.C29H50NO.Fe/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37-33-24-25-34(30(2)28-33)36-31(3)32-23-22-26-35-29-32;1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-31-28-23-24-29(30-5-2)27(3)26-28;/h22-26,28-29H,4-21,27H2,1-3H3;23-24,26H,4,6-22,25H2,1-3H3;/q;-1;/b36-31+;;.
What are the key properties of N-(4-icosoxy-2-methylphenyl)ethanimine;N-(4-icosoxy-2-methylphenyl)-1-pyridin-3-ylethanimine;iron?
N-(4-icosoxy-2-methylphenyl)ethanimine;N-(4-icosoxy-2-methylphenyl)-1-pyridin-3-ylethanimine;iron has a molecular weight of 991.39 g/mol, XLogP of 20.96, 43 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-icosoxy-2-methylphenyl)ethanimine;N-(4-icosoxy-2-methylphenyl)-1-pyridin-3-ylethanimine;iron is sourced from PubChem (CID 87864333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).