3-[1-[5-[2,4,5-tris[5-[3-(3-hydroxypropyl)pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]pyridin-1-ium-3-yl]propan-1-ol tetrabromide

C58H86Br4N4O4 — CID 25211067

IUPAC3-[1-[5-[2,4,5-tris[5-[3-(3-hydroxypropyl)pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]pyridin-1-ium-3-yl]propan-1-ol tetrabromide
SMILESOCCCc1ccc[n+](CCCCCc2cc(CCCCC[n+]3cccc(CCCO)c3)c(CCCCC[n+]3cccc(CCCO)c3)cc2CCCCC[n+]2cccc(CCCO)c2)c1.[Br-].[Br-].[Br-].[Br-]
InChIInChI=1S/C58H86N4O4.4BrH/c63-41-17-25-51-21-13-37-59(47-51)33-9-1-5-29-55-45-57(31-7-3-11-35-61-39-15-23-53(49-61)27-19-43-65)58(32-8-4-12-36-62-40-16-24-54(50-62)28-20-44-66)46-56(55)30-6-2-10-34-60-38-14-22-52(48-60)26-18-42-64;;;;/h13-16,21-24,37-40,45-50,63-66H,1-12,17-20,25-36,41-44H2;4*1H/q+4;;;;/p-4
InChIKeyPVWCMLUJOZQZBR-UHFFFAOYSA-J
MW1222.97 g/mol
LogP-3.80
Rot. Bonds36

About 3-[1-[5-[2,4,5-tris[5-[3-(3-hydroxypropyl)pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]pyridin-1-ium-3-yl]propan-1-ol tetrabromide

3-[1-[5-[2,4,5-tris[5-[3-(3-hydroxypropyl)pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]pyridin-1-ium-3-yl]propan-1-ol tetrabromide (PubChem CID 25211067) has the molecular formula C58H86Br4N4O4 and a molecular weight of 1222.97 g/mol. Its IUPAC name is 3-[1-[5-[2,4,5-tris[5-[3-(3-hydroxypropyl)pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]pyridin-1-ium-3-yl]propan-1-ol tetrabromide.

Molecular Properties

Compound Name3-[1-[5-[2,4,5-tris[5-[3-(3-hydroxypropyl)pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]pyridin-1-ium-3-yl]propan-1-ol tetrabromide
PubChem CID25211067
Molecular FormulaC58H86Br4N4O4
Molecular Weight1222.97 g/mol
Exact Mass1218.34
IUPAC Name3-[1-[5-[2,4,5-tris[5-[3-(3-hydroxypropyl)pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]pyridin-1-ium-3-yl]propan-1-ol tetrabromide
SMILESOCCCc1ccc[n+](CCCCCc2cc(CCCCC[n+]3cccc(CCCO)c3)c(CCCCC[n+]3cccc(CCCO)c3)cc2CCCCC[n+]2cccc(CCCO)c2)c1.[Br-].[Br-].[Br-].[Br-]
InChIInChI=1S/C58H86N4O4.4BrH/c63-41-17-25-51-21-13-37-59(47-51)33-9-1-5-29-55-45-57(31-7-3-11-35-61-39-15-23-53(49-61)27-19-43-65)58(32-8-4-12-36-62-40-16-24-54(50-62)28-20-44-66)46-56(55)30-6-2-10-34-60-38-14-22-52(48-60)26-18-42-64;;;;/h13-16,21-24,37-40,45-50,63-66H,1-12,17-20,25-36,41-44H2;4*1H/q+4;;;;/p-4
InChIKeyPVWCMLUJOZQZBR-UHFFFAOYSA-J
XLogP-3.80
TPSA96.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms70
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001222.97
LogP ≤ 5-3.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[1-[5-[2,4,5-tris[5-[3-(3-hydroxypropyl)pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]pyridin-1-ium-3-yl]propan-1-ol tetrabromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-[2,4,5-tris[5-[3-(3-hydroxypropyl)pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]pyridin-1-ium-3-yl]propan-1-ol tetrabromide?
The IUPAC name of 3-[1-[5-[2,4,5-tris[5-[3-(3-hydroxypropyl)pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]pyridin-1-ium-3-yl]propan-1-ol tetrabromide (CID 25211067) is 3-[1-[5-[2,4,5-tris[5-[3-(3-hydroxypropyl)pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]pyridin-1-ium-3-yl]propan-1-ol tetrabromide.
What is the SMILES notation for 3-[1-[5-[2,4,5-tris[5-[3-(3-hydroxypropyl)pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]pyridin-1-ium-3-yl]propan-1-ol tetrabromide?
The canonical SMILES for 3-[1-[5-[2,4,5-tris[5-[3-(3-hydroxypropyl)pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]pyridin-1-ium-3-yl]propan-1-ol tetrabromide is OCCCc1ccc[n+](CCCCCc2cc(CCCCC[n+]3cccc(CCCO)c3)c(CCCCC[n+]3cccc(CCCO)c3)cc2CCCCC[n+]2cccc(CCCO)c2)c1.[Br-].[Br-].[Br-].[Br-].
What is the InChIKey of 3-[1-[5-[2,4,5-tris[5-[3-(3-hydroxypropyl)pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]pyridin-1-ium-3-yl]propan-1-ol tetrabromide?
The InChIKey is PVWCMLUJOZQZBR-UHFFFAOYSA-J. The full InChI is InChI=1S/C58H86N4O4.4BrH/c63-41-17-25-51-21-13-37-59(47-51)33-9-1-5-29-55-45-57(31-7-3-11-35-61-39-15-23-53(49-61)27-19-43-65)58(32-8-4-12-36-62-40-16-24-54(50-62)28-20-44-66)46-56(55)30-6-2-10-34-60-38-14-22-52(48-60)26-18-42-64;;;;/h13-16,21-24,37-40,45-50,63-66H,1-12,17-20,25-36,41-44H2;4*1H/q+4;;;;/p-4.
What are the key properties of 3-[1-[5-[2,4,5-tris[5-[3-(3-hydroxypropyl)pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]pyridin-1-ium-3-yl]propan-1-ol tetrabromide?
3-[1-[5-[2,4,5-tris[5-[3-(3-hydroxypropyl)pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]pyridin-1-ium-3-yl]propan-1-ol tetrabromide has a molecular weight of 1222.97 g/mol, XLogP of -3.80, 36 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-[2,4,5-tris[5-[3-(3-hydroxypropyl)pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]pyridin-1-ium-3-yl]propan-1-ol tetrabromide is sourced from PubChem (CID 25211067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).