6-[4-[1-[[3,5-bis(phenylmethoxy)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]hexanoic acid

C37H38N2O4+2 — CID 102210616

IUPAC6-[4-[1-[[3,5-bis(phenylmethoxy)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]hexanoic acid
SMILESO=C(O)CCCCC[n+]1ccc(-c2cc[n+](Cc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)cc2)cc1
InChIInChI=1S/C37H37N2O4/c40-37(41)14-8-3-9-19-38-20-15-33(16-21-38)34-17-22-39(23-18-34)27-32-24-35(42-28-30-10-4-1-5-11-30)26-36(25-32)43-29-31-12-6-2-7-13-31/h1-2,4-7,10-13,15-18,20-26H,3,8-9,14,19,27-29H2/q+1/p+1
InChIKeyDKIWVOUJAAUREH-UHFFFAOYSA-O
MW574.72 g/mol
LogP6.78
Rot. Bonds15

About 6-[4-[1-[[3,5-bis(phenylmethoxy)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]hexanoic acid

6-[4-[1-[[3,5-bis(phenylmethoxy)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]hexanoic acid (PubChem CID 102210616) has the molecular formula C37H38N2O4+2 and a molecular weight of 574.72 g/mol. Its IUPAC name is 6-[4-[1-[[3,5-bis(phenylmethoxy)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[4-[1-[[3,5-bis(phenylmethoxy)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]hexanoic acid
PubChem CID102210616
Molecular FormulaC37H38N2O4+2
Molecular Weight574.72 g/mol
Exact Mass574.28
IUPAC Name6-[4-[1-[[3,5-bis(phenylmethoxy)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]hexanoic acid
SMILESO=C(O)CCCCC[n+]1ccc(-c2cc[n+](Cc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)cc2)cc1
InChIInChI=1S/C37H37N2O4/c40-37(41)14-8-3-9-19-38-20-15-33(16-21-38)34-17-22-39(23-18-34)27-32-24-35(42-28-30-10-4-1-5-11-30)26-36(25-32)43-29-31-12-6-2-7-13-31/h1-2,4-7,10-13,15-18,20-26H,3,8-9,14,19,27-29H2/q+1/p+1
InChIKeyDKIWVOUJAAUREH-UHFFFAOYSA-O
XLogP6.78
TPSA63.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[4-[1-[[3,5-bis(phenylmethoxy)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]hexanoic acid with MolForge

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Related Compounds

8-(4-phenylmethoxyphenoxy)octanoic acid
CID 67165389
7-(4-phenylmethoxyphenoxy)heptanoic acid
CID 66930866
6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexanoic acid
CID 59445283
5-[4-[1-(5-hydroperoxypentyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic acid
CID 20661165
5-(4-phenylmethoxyphenoxy)pentanoic acid
CID 11695119
6-(4-phenylmethoxyphenyl)hexanoic acid
CID 138486172
6-(3,5-diphenylphenoxy)hexanoic acid
CID 18987245
[4-[4-(11-pyridin-1-ium-1-ylundecanoyloxy)phenyl]phenyl] 11-pyridin-1-ium-1-ylundecanoate
CID 101174756
6-[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid
CID 121289791
[4-(4-phenylmethoxyphenyl)phenyl] nonanoate
CID 101126804
4-[2-(2-carboxyethyl)-3-[6-(3-phenyl-5-phenylmethoxyphenoxy)hexyl]phenoxy]butanoic acid
CID 46928984
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553

Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-[[3,5-bis(phenylmethoxy)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]hexanoic acid?
The IUPAC name of 6-[4-[1-[[3,5-bis(phenylmethoxy)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]hexanoic acid (CID 102210616) is 6-[4-[1-[[3,5-bis(phenylmethoxy)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]hexanoic acid.
What is the SMILES notation for 6-[4-[1-[[3,5-bis(phenylmethoxy)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]hexanoic acid?
The canonical SMILES for 6-[4-[1-[[3,5-bis(phenylmethoxy)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]hexanoic acid is O=C(O)CCCCC[n+]1ccc(-c2cc[n+](Cc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)cc2)cc1.
What is the InChIKey of 6-[4-[1-[[3,5-bis(phenylmethoxy)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]hexanoic acid?
The InChIKey is DKIWVOUJAAUREH-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H37N2O4/c40-37(41)14-8-3-9-19-38-20-15-33(16-21-38)34-17-22-39(23-18-34)27-32-24-35(42-28-30-10-4-1-5-11-30)26-36(25-32)43-29-31-12-6-2-7-13-31/h1-2,4-7,10-13,15-18,20-26H,3,8-9,14,19,27-29H2/q+1/p+1.
What are the key properties of 6-[4-[1-[[3,5-bis(phenylmethoxy)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]hexanoic acid?
6-[4-[1-[[3,5-bis(phenylmethoxy)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]hexanoic acid has a molecular weight of 574.72 g/mol, XLogP of 6.78, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-[[3,5-bis(phenylmethoxy)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 102210616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).