3-[1-[[4-[[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]propan-1-ol

C24H30N2O2+2 — CID 24844758

IUPAC3-[1-[[4-[[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]propan-1-ol
SMILESOCCCc1cc[n+](Cc2ccc(C[n+]3ccc(CCCO)cc3)cc2)cc1
InChIInChI=1S/C24H30N2O2/c27-17-1-3-21-9-13-25(14-10-21)19-23-5-7-24(8-6-23)20-26-15-11-22(12-16-26)4-2-18-28/h5-16,27-28H,1-4,17-20H2/q+2
InChIKeyYNWNPWOKWOSZNK-UHFFFAOYSA-N
MW378.52 g/mol
LogP2.21
Rot. Bonds10

About 3-[1-[[4-[[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]propan-1-ol

3-[1-[[4-[[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]propan-1-ol (PubChem CID 24844758) has the molecular formula C24H30N2O2+2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 3-[1-[[4-[[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-[[4-[[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]propan-1-ol
PubChem CID24844758
Molecular FormulaC24H30N2O2+2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name3-[1-[[4-[[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]propan-1-ol
SMILESOCCCc1cc[n+](Cc2ccc(C[n+]3ccc(CCCO)cc3)cc2)cc1
InChIInChI=1S/C24H30N2O2/c27-17-1-3-21-9-13-25(14-10-21)19-23-5-7-24(8-6-23)20-26-15-11-22(12-16-26)4-2-18-28/h5-16,27-28H,1-4,17-20H2/q+2
InChIKeyYNWNPWOKWOSZNK-UHFFFAOYSA-N
XLogP2.21
TPSA48.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-[[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]propan-1-ol?
The IUPAC name of 3-[1-[[4-[[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]propan-1-ol (CID 24844758) is 3-[1-[[4-[[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]propan-1-ol.
What is the SMILES notation for 3-[1-[[4-[[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]propan-1-ol?
The canonical SMILES for 3-[1-[[4-[[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]propan-1-ol is OCCCc1cc[n+](Cc2ccc(C[n+]3ccc(CCCO)cc3)cc2)cc1.
What is the InChIKey of 3-[1-[[4-[[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]propan-1-ol?
The InChIKey is YNWNPWOKWOSZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2/c27-17-1-3-21-9-13-25(14-10-21)19-23-5-7-24(8-6-23)20-26-15-11-22(12-16-26)4-2-18-28/h5-16,27-28H,1-4,17-20H2/q+2.
What are the key properties of 3-[1-[[4-[[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]propan-1-ol?
3-[1-[[4-[[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]propan-1-ol has a molecular weight of 378.52 g/mol, XLogP of 2.21, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-[[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]propan-1-ol is sourced from PubChem (CID 24844758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).