2-[4-[1-[[3,5-bis[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid

C55H53N6O3P+6 — CID 118617596

IUPAC2-[4-[1-[[3,5-bis[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid
SMILESO=P(O)(O)CC[n+]1ccc(-c2cc[n+](Cc3cc(C[n+]4ccc(-c5cc[n+](Cc6ccccc6)cc5)cc4)cc(C[n+]4ccc(-c5cc[n+](Cc6ccccc6)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C55H51N6O3P/c62-65(63,64)36-35-56-23-11-50(12-24-56)51-17-29-59(30-18-51)42-47-37-48(43-60-31-19-54(20-32-60)52-13-25-57(26-14-52)40-45-7-3-1-4-8-45)39-49(38-47)44-61-33-21-55(22-34-61)53-15-27-58(28-16-53)41-46-9-5-2-6-10-46/h1-34,37-39H,35-36,40-44H2/q+4/p+2
InChIKeyIKUNAXJMLIMGCC-UHFFFAOYSA-P
MW877.04 g/mol
LogP6.83
Rot. Bonds16

About 2-[4-[1-[[3,5-bis[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid

2-[4-[1-[[3,5-bis[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid (PubChem CID 118617596) has the molecular formula C55H53N6O3P+6 and a molecular weight of 877.04 g/mol. Its IUPAC name is 2-[4-[1-[[3,5-bis[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[4-[1-[[3,5-bis[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid
PubChem CID118617596
Molecular FormulaC55H53N6O3P+6
Molecular Weight877.04 g/mol
Exact Mass876.39
IUPAC Name2-[4-[1-[[3,5-bis[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid
SMILESO=P(O)(O)CC[n+]1ccc(-c2cc[n+](Cc3cc(C[n+]4ccc(-c5cc[n+](Cc6ccccc6)cc5)cc4)cc(C[n+]4ccc(-c5cc[n+](Cc6ccccc6)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C55H51N6O3P/c62-65(63,64)36-35-56-23-11-50(12-24-56)51-17-29-59(30-18-51)42-47-37-48(43-60-31-19-54(20-32-60)52-13-25-57(26-14-52)40-45-7-3-1-4-8-45)39-49(38-47)44-61-33-21-55(22-34-61)53-15-27-58(28-16-53)41-46-9-5-2-6-10-46/h1-34,37-39H,35-36,40-44H2/q+4/p+2
InChIKeyIKUNAXJMLIMGCC-UHFFFAOYSA-P
XLogP6.83
TPSA80.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.04
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[4-[1-[[3,5-bis[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid with MolForge

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Launch Full Analysis

Related Compounds

(1-benzylpyridin-1-ium-4-yl)methylphosphonic acid
CID 14787580
2-[4-[4-[2-phenyl-6-[4-[4-[1-(2-phosphonoethyl)pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid
CID 121289801
1-benzyl-4-phenylpyridin-1-ium chloride
CID 10468957
4-azulen-2-yl-1-benzylpyridin-1-ium
CID 139730887
2-[4-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]pyridin-1-ium-1-yl]ethylphosphonic acid
CID 175551397
[4-[[4-[4-[2-phenyl-6-[4-[4-[1-[[3-[[4-[4-[2-phenyl-6-[4-[4-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid
CID 121289853
1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-4-[1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 89253840
1,2-dibenzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium
CID 102266742
CID 139143907
CID 139143907
1-benzyl-4-(3-methylphenyl)pyridin-1-ium
CID 139731998
1-benzyl-4-[1-[[2-[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium tetraperchlorate
CID 10819810
4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
CID 86074431

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[[3,5-bis[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid?
The IUPAC name of 2-[4-[1-[[3,5-bis[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid (CID 118617596) is 2-[4-[1-[[3,5-bis[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[4-[1-[[3,5-bis[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid?
The canonical SMILES for 2-[4-[1-[[3,5-bis[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid is O=P(O)(O)CC[n+]1ccc(-c2cc[n+](Cc3cc(C[n+]4ccc(-c5cc[n+](Cc6ccccc6)cc5)cc4)cc(C[n+]4ccc(-c5cc[n+](Cc6ccccc6)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of 2-[4-[1-[[3,5-bis[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid?
The InChIKey is IKUNAXJMLIMGCC-UHFFFAOYSA-P. The full InChI is InChI=1S/C55H51N6O3P/c62-65(63,64)36-35-56-23-11-50(12-24-56)51-17-29-59(30-18-51)42-47-37-48(43-60-31-19-54(20-32-60)52-13-25-57(26-14-52)40-45-7-3-1-4-8-45)39-49(38-47)44-61-33-21-55(22-34-61)53-15-27-58(28-16-53)41-46-9-5-2-6-10-46/h1-34,37-39H,35-36,40-44H2/q+4/p+2.
What are the key properties of 2-[4-[1-[[3,5-bis[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid?
2-[4-[1-[[3,5-bis[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid has a molecular weight of 877.04 g/mol, XLogP of 6.83, 16 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[[3,5-bis[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid is sourced from PubChem (CID 118617596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).