[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methanol

C33H36N4O+4 — CID 46889626

IUPAC[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methanol
SMILESCC[n+]1ccc(-c2cc[n+](Cc3cc(CO)cc(C[n+]4ccc(-c5cc[n+](CC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C33H36N4O/c1-3-34-13-5-30(6-14-34)32-9-17-36(18-10-32)24-27-21-28(23-29(22-27)26-38)25-37-19-11-33(12-20-37)31-7-15-35(4-2)16-8-31/h5-23,38H,3-4,24-26H2,1-2H3/q+4
InChIKeyOPHYUYDOTSQIIG-UHFFFAOYSA-N
MW504.68 g/mol
LogP3.80
Rot. Bonds9

About [3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methanol

[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methanol (PubChem CID 46889626) has the molecular formula C33H36N4O+4 and a molecular weight of 504.68 g/mol. Its IUPAC name is [3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methanol.

Molecular Properties

Compound Name[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methanol
PubChem CID46889626
Molecular FormulaC33H36N4O+4
Molecular Weight504.68 g/mol
Exact Mass504.29
IUPAC Name[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methanol
SMILESCC[n+]1ccc(-c2cc[n+](Cc3cc(CO)cc(C[n+]4ccc(-c5cc[n+](CC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C33H36N4O/c1-3-34-13-5-30(6-14-34)32-9-17-36(18-10-32)24-27-21-28(23-29(22-27)26-38)25-37-19-11-33(12-20-37)31-7-15-35(4-2)16-8-31/h5-23,38H,3-4,24-26H2,1-2H3/q+4
InChIKeyOPHYUYDOTSQIIG-UHFFFAOYSA-N
XLogP3.80
TPSA35.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.68
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methanol?
The IUPAC name of [3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methanol (CID 46889626) is [3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methanol.
What is the SMILES notation for [3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methanol?
The canonical SMILES for [3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methanol is CC[n+]1ccc(-c2cc[n+](Cc3cc(CO)cc(C[n+]4ccc(-c5cc[n+](CC)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of [3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methanol?
The InChIKey is OPHYUYDOTSQIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O/c1-3-34-13-5-30(6-14-34)32-9-17-36(18-10-32)24-27-21-28(23-29(22-27)26-38)25-37-19-11-33(12-20-37)31-7-15-35(4-2)16-8-31/h5-23,38H,3-4,24-26H2,1-2H3/q+4.
What are the key properties of [3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methanol?
[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methanol has a molecular weight of 504.68 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methanol is sourced from PubChem (CID 46889626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).