[4-[4-(11-pyridin-1-ium-1-ylundecanoyloxy)phenyl]phenyl] 11-pyridin-1-ium-1-ylundecanoate

C44H58N2O4+2 — CID 101174756

IUPAC[4-[4-(11-pyridin-1-ium-1-ylundecanoyloxy)phenyl]phenyl] 11-pyridin-1-ium-1-ylundecanoate
SMILESO=C(CCCCCCCCCC[n+]1ccccc1)Oc1ccc(-c2ccc(OC(=O)CCCCCCCCCC[n+]3ccccc3)cc2)cc1
InChIInChI=1S/C44H58N2O4/c47-43(23-15-9-5-1-3-7-11-17-33-45-35-19-13-20-36-45)49-41-29-25-39(26-30-41)40-27-31-42(32-28-40)50-44(48)24-16-10-6-2-4-8-12-18-34-46-37-21-14-22-38-46/h13-14,19-22,25-32,35-38H,1-12,15-18,23-24,33-34H2/q+2
InChIKeyAINFGFZFNBIREF-UHFFFAOYSA-N
MW678.96 g/mol
LogP10.16
Rot. Bonds25

About [4-[4-(11-pyridin-1-ium-1-ylundecanoyloxy)phenyl]phenyl] 11-pyridin-1-ium-1-ylundecanoate

[4-[4-(11-pyridin-1-ium-1-ylundecanoyloxy)phenyl]phenyl] 11-pyridin-1-ium-1-ylundecanoate (PubChem CID 101174756) has the molecular formula C44H58N2O4+2 and a molecular weight of 678.96 g/mol. Its IUPAC name is [4-[4-(11-pyridin-1-ium-1-ylundecanoyloxy)phenyl]phenyl] 11-pyridin-1-ium-1-ylundecanoate.

Molecular Properties

Compound Name[4-[4-(11-pyridin-1-ium-1-ylundecanoyloxy)phenyl]phenyl] 11-pyridin-1-ium-1-ylundecanoate
PubChem CID101174756
Molecular FormulaC44H58N2O4+2
Molecular Weight678.96 g/mol
Exact Mass678.44
IUPAC Name[4-[4-(11-pyridin-1-ium-1-ylundecanoyloxy)phenyl]phenyl] 11-pyridin-1-ium-1-ylundecanoate
SMILESO=C(CCCCCCCCCC[n+]1ccccc1)Oc1ccc(-c2ccc(OC(=O)CCCCCCCCCC[n+]3ccccc3)cc2)cc1
InChIInChI=1S/C44H58N2O4/c47-43(23-15-9-5-1-3-7-11-17-33-45-35-19-13-20-36-45)49-41-29-25-39(26-30-41)40-27-31-42(32-28-40)50-44(48)24-16-10-6-2-4-8-12-18-34-46-37-21-14-22-38-46/h13-14,19-22,25-32,35-38H,1-12,15-18,23-24,33-34H2/q+2
InChIKeyAINFGFZFNBIREF-UHFFFAOYSA-N
XLogP10.16
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.96
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

diphenyl nonanedioate
CID 18428919
bis[4-(4-phenylphenoxy)carbonylphenyl] undecanedioate
CID 100930737
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
10-O-(4-phenylphenyl) 1-O-propyl decanedioate
CID 91725705
50-oxo-50-phenoxypentacontanoic acid
CID 139682644
44-oxo-44-phenoxytetratetracontanoic acid
CID 139683012
52-oxo-52-phenoxydopentacontanoic acid
CID 139682709
59-oxo-59-phenoxynonapentacontanoic acid
CID 139682621
bis(4-methylphenyl) hexanedioate
CID 521615
5-[4-[1-(5-hydroperoxypentyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic acid
CID 20661165
1-O-heptyl 10-O-(4-phenylphenyl) decanedioate
CID 91725709

Frequently Asked Questions

What is the IUPAC name of [4-[4-(11-pyridin-1-ium-1-ylundecanoyloxy)phenyl]phenyl] 11-pyridin-1-ium-1-ylundecanoate?
The IUPAC name of [4-[4-(11-pyridin-1-ium-1-ylundecanoyloxy)phenyl]phenyl] 11-pyridin-1-ium-1-ylundecanoate (CID 101174756) is [4-[4-(11-pyridin-1-ium-1-ylundecanoyloxy)phenyl]phenyl] 11-pyridin-1-ium-1-ylundecanoate.
What is the SMILES notation for [4-[4-(11-pyridin-1-ium-1-ylundecanoyloxy)phenyl]phenyl] 11-pyridin-1-ium-1-ylundecanoate?
The canonical SMILES for [4-[4-(11-pyridin-1-ium-1-ylundecanoyloxy)phenyl]phenyl] 11-pyridin-1-ium-1-ylundecanoate is O=C(CCCCCCCCCC[n+]1ccccc1)Oc1ccc(-c2ccc(OC(=O)CCCCCCCCCC[n+]3ccccc3)cc2)cc1.
What is the InChIKey of [4-[4-(11-pyridin-1-ium-1-ylundecanoyloxy)phenyl]phenyl] 11-pyridin-1-ium-1-ylundecanoate?
The InChIKey is AINFGFZFNBIREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58N2O4/c47-43(23-15-9-5-1-3-7-11-17-33-45-35-19-13-20-36-45)49-41-29-25-39(26-30-41)40-27-31-42(32-28-40)50-44(48)24-16-10-6-2-4-8-12-18-34-46-37-21-14-22-38-46/h13-14,19-22,25-32,35-38H,1-12,15-18,23-24,33-34H2/q+2.
What are the key properties of [4-[4-(11-pyridin-1-ium-1-ylundecanoyloxy)phenyl]phenyl] 11-pyridin-1-ium-1-ylundecanoate?
[4-[4-(11-pyridin-1-ium-1-ylundecanoyloxy)phenyl]phenyl] 11-pyridin-1-ium-1-ylundecanoate has a molecular weight of 678.96 g/mol, XLogP of 10.16, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(11-pyridin-1-ium-1-ylundecanoyloxy)phenyl]phenyl] 11-pyridin-1-ium-1-ylundecanoate is sourced from PubChem (CID 101174756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).