2-[4-[1-[[3,5-bis[[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanol

C45H48N6O3+6 — CID 46889632

IUPAC2-[4-[1-[[3,5-bis[[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanol
SMILESOCC[n+]1ccc(-c2cc[n+](Cc3cc(C[n+]4ccc(-c5cc[n+](CCO)cc5)cc4)cc(C[n+]4ccc(-c5cc[n+](CCO)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C45H48N6O3/c52-28-25-46-13-1-40(2-14-46)43-7-19-49(20-8-43)34-37-31-38(35-50-21-9-44(10-22-50)41-3-15-47(16-4-41)26-29-53)33-39(32-37)36-51-23-11-45(12-24-51)42-5-17-48(18-6-42)27-30-54/h1-24,31-33,52-54H,25-30,34-36H2/q+6
InChIKeyAKGLCGPPEQCTHB-UHFFFAOYSA-N
MW720.92 g/mol
LogP2.53
Rot. Bonds15

About 2-[4-[1-[[3,5-bis[[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanol

2-[4-[1-[[3,5-bis[[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanol (PubChem CID 46889632) has the molecular formula C45H48N6O3+6 and a molecular weight of 720.92 g/mol. Its IUPAC name is 2-[4-[1-[[3,5-bis[[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[1-[[3,5-bis[[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanol
PubChem CID46889632
Molecular FormulaC45H48N6O3+6
Molecular Weight720.92 g/mol
Exact Mass720.38
IUPAC Name2-[4-[1-[[3,5-bis[[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanol
SMILESOCC[n+]1ccc(-c2cc[n+](Cc3cc(C[n+]4ccc(-c5cc[n+](CCO)cc5)cc4)cc(C[n+]4ccc(-c5cc[n+](CCO)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C45H48N6O3/c52-28-25-46-13-1-40(2-14-46)43-7-19-49(20-8-43)34-37-31-38(35-50-21-9-44(10-22-50)41-3-15-47(16-4-41)26-29-53)33-39(32-37)36-51-23-11-45(12-24-51)42-5-17-48(18-6-42)27-30-54/h1-24,31-33,52-54H,25-30,34-36H2/q+6
InChIKeyAKGLCGPPEQCTHB-UHFFFAOYSA-N
XLogP2.53
TPSA83.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.92
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[[3,5-bis[[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanol?
The IUPAC name of 2-[4-[1-[[3,5-bis[[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanol (CID 46889632) is 2-[4-[1-[[3,5-bis[[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanol.
What is the SMILES notation for 2-[4-[1-[[3,5-bis[[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanol?
The canonical SMILES for 2-[4-[1-[[3,5-bis[[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanol is OCC[n+]1ccc(-c2cc[n+](Cc3cc(C[n+]4ccc(-c5cc[n+](CCO)cc5)cc4)cc(C[n+]4ccc(-c5cc[n+](CCO)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of 2-[4-[1-[[3,5-bis[[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanol?
The InChIKey is AKGLCGPPEQCTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N6O3/c52-28-25-46-13-1-40(2-14-46)43-7-19-49(20-8-43)34-37-31-38(35-50-21-9-44(10-22-50)41-3-15-47(16-4-41)26-29-53)33-39(32-37)36-51-23-11-45(12-24-51)42-5-17-48(18-6-42)27-30-54/h1-24,31-33,52-54H,25-30,34-36H2/q+6.
What are the key properties of 2-[4-[1-[[3,5-bis[[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanol?
2-[4-[1-[[3,5-bis[[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanol has a molecular weight of 720.92 g/mol, XLogP of 2.53, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[[3,5-bis[[4-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanol is sourced from PubChem (CID 46889632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).