4-[7-[4-[4-(2,4-dihydroxypentyl)-6-(2,4,6-trihydroxyheptyl)-1,3-dioxan-2-yl]phenyl]-4-(4-formylphenyl)-2,5,6-tris(1-methylpyridin-1-ium-4-yl)heptan-3-yl]benzaldehyde

C61H76N3O9+3 — CID 58312536

IUPAC4-[7-[4-[4-(2,4-dihydroxypentyl)-6-(2,4,6-trihydroxyheptyl)-1,3-dioxan-2-yl]phenyl]-4-(4-formylphenyl)-2,5,6-tris(1-methylpyridin-1-ium-4-yl)heptan-3-yl]benzaldehyde
SMILESCC(O)CC(O)CC(O)CC1CC(CC(O)CC(C)O)OC(c2ccc(CC(c3cc[n+](C)cc3)C(c3cc[n+](C)cc3)C(c3ccc(C=O)cc3)C(c3ccc(C=O)cc3)C(C)c3cc[n+](C)cc3)cc2)O1
InChIInChI=1S/C61H76N3O9/c1-40(67)31-52(69)34-54(71)36-56-37-55(35-53(70)32-41(2)68)72-61(73-56)51-17-7-43(8-18-51)33-57(47-21-27-63(5)28-22-47)59(50-23-29-64(6)30-24-50)60(49-15-11-45(39-66)12-16-49)58(48-13-9-44(38-65)10-14-48)42(3)46-19-25-62(4)26-20-46/h7-30,38-42,52-61,67-71H,31-37H2,1-6H3/q+3
InChIKeyGFRUZYXVANPGGD-UHFFFAOYSA-N
MW995.29 g/mol
LogP7.23
Rot. Bonds24

About 4-[7-[4-[4-(2,4-dihydroxypentyl)-6-(2,4,6-trihydroxyheptyl)-1,3-dioxan-2-yl]phenyl]-4-(4-formylphenyl)-2,5,6-tris(1-methylpyridin-1-ium-4-yl)heptan-3-yl]benzaldehyde

4-[7-[4-[4-(2,4-dihydroxypentyl)-6-(2,4,6-trihydroxyheptyl)-1,3-dioxan-2-yl]phenyl]-4-(4-formylphenyl)-2,5,6-tris(1-methylpyridin-1-ium-4-yl)heptan-3-yl]benzaldehyde (PubChem CID 58312536) has the molecular formula C61H76N3O9+3 and a molecular weight of 995.29 g/mol. Its IUPAC name is 4-[7-[4-[4-(2,4-dihydroxypentyl)-6-(2,4,6-trihydroxyheptyl)-1,3-dioxan-2-yl]phenyl]-4-(4-formylphenyl)-2,5,6-tris(1-methylpyridin-1-ium-4-yl)heptan-3-yl]benzaldehyde.

Molecular Properties

Compound Name4-[7-[4-[4-(2,4-dihydroxypentyl)-6-(2,4,6-trihydroxyheptyl)-1,3-dioxan-2-yl]phenyl]-4-(4-formylphenyl)-2,5,6-tris(1-methylpyridin-1-ium-4-yl)heptan-3-yl]benzaldehyde
PubChem CID58312536
Molecular FormulaC61H76N3O9+3
Molecular Weight995.29 g/mol
Exact Mass994.56
IUPAC Name4-[7-[4-[4-(2,4-dihydroxypentyl)-6-(2,4,6-trihydroxyheptyl)-1,3-dioxan-2-yl]phenyl]-4-(4-formylphenyl)-2,5,6-tris(1-methylpyridin-1-ium-4-yl)heptan-3-yl]benzaldehyde
SMILESCC(O)CC(O)CC(O)CC1CC(CC(O)CC(C)O)OC(c2ccc(CC(c3cc[n+](C)cc3)C(c3cc[n+](C)cc3)C(c3ccc(C=O)cc3)C(c3ccc(C=O)cc3)C(C)c3cc[n+](C)cc3)cc2)O1
InChIInChI=1S/C61H76N3O9/c1-40(67)31-52(69)34-54(71)36-56-37-55(35-53(70)32-41(2)68)72-61(73-56)51-17-7-43(8-18-51)33-57(47-21-27-63(5)28-22-47)59(50-23-29-64(6)30-24-50)60(49-15-11-45(39-66)12-16-49)58(48-13-9-44(38-65)10-14-48)42(3)46-19-25-62(4)26-20-46/h7-30,38-42,52-61,67-71H,31-37H2,1-6H3/q+3
InChIKeyGFRUZYXVANPGGD-UHFFFAOYSA-N
XLogP7.23
TPSA165.39 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.29
LogP ≤ 57.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[7-[4-[4-(2,4-dihydroxypentyl)-6-(2,4,6-trihydroxyheptyl)-1,3-dioxan-2-yl]phenyl]-4-(4-formylphenyl)-2,5,6-tris(1-methylpyridin-1-ium-4-yl)heptan-3-yl]benzaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[4-[4-(2,4-dihydroxypentyl)-6-(2,4,6-trihydroxyheptyl)-1,3-dioxan-2-yl]phenyl]-4-(4-formylphenyl)-2,5,6-tris(1-methylpyridin-1-ium-4-yl)heptan-3-yl]benzaldehyde?
The IUPAC name of 4-[7-[4-[4-(2,4-dihydroxypentyl)-6-(2,4,6-trihydroxyheptyl)-1,3-dioxan-2-yl]phenyl]-4-(4-formylphenyl)-2,5,6-tris(1-methylpyridin-1-ium-4-yl)heptan-3-yl]benzaldehyde (CID 58312536) is 4-[7-[4-[4-(2,4-dihydroxypentyl)-6-(2,4,6-trihydroxyheptyl)-1,3-dioxan-2-yl]phenyl]-4-(4-formylphenyl)-2,5,6-tris(1-methylpyridin-1-ium-4-yl)heptan-3-yl]benzaldehyde.
What is the SMILES notation for 4-[7-[4-[4-(2,4-dihydroxypentyl)-6-(2,4,6-trihydroxyheptyl)-1,3-dioxan-2-yl]phenyl]-4-(4-formylphenyl)-2,5,6-tris(1-methylpyridin-1-ium-4-yl)heptan-3-yl]benzaldehyde?
The canonical SMILES for 4-[7-[4-[4-(2,4-dihydroxypentyl)-6-(2,4,6-trihydroxyheptyl)-1,3-dioxan-2-yl]phenyl]-4-(4-formylphenyl)-2,5,6-tris(1-methylpyridin-1-ium-4-yl)heptan-3-yl]benzaldehyde is CC(O)CC(O)CC(O)CC1CC(CC(O)CC(C)O)OC(c2ccc(CC(c3cc[n+](C)cc3)C(c3cc[n+](C)cc3)C(c3ccc(C=O)cc3)C(c3ccc(C=O)cc3)C(C)c3cc[n+](C)cc3)cc2)O1.
What is the InChIKey of 4-[7-[4-[4-(2,4-dihydroxypentyl)-6-(2,4,6-trihydroxyheptyl)-1,3-dioxan-2-yl]phenyl]-4-(4-formylphenyl)-2,5,6-tris(1-methylpyridin-1-ium-4-yl)heptan-3-yl]benzaldehyde?
The InChIKey is GFRUZYXVANPGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H76N3O9/c1-40(67)31-52(69)34-54(71)36-56-37-55(35-53(70)32-41(2)68)72-61(73-56)51-17-7-43(8-18-51)33-57(47-21-27-63(5)28-22-47)59(50-23-29-64(6)30-24-50)60(49-15-11-45(39-66)12-16-49)58(48-13-9-44(38-65)10-14-48)42(3)46-19-25-62(4)26-20-46/h7-30,38-42,52-61,67-71H,31-37H2,1-6H3/q+3.
What are the key properties of 4-[7-[4-[4-(2,4-dihydroxypentyl)-6-(2,4,6-trihydroxyheptyl)-1,3-dioxan-2-yl]phenyl]-4-(4-formylphenyl)-2,5,6-tris(1-methylpyridin-1-ium-4-yl)heptan-3-yl]benzaldehyde?
4-[7-[4-[4-(2,4-dihydroxypentyl)-6-(2,4,6-trihydroxyheptyl)-1,3-dioxan-2-yl]phenyl]-4-(4-formylphenyl)-2,5,6-tris(1-methylpyridin-1-ium-4-yl)heptan-3-yl]benzaldehyde has a molecular weight of 995.29 g/mol, XLogP of 7.23, 24 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[4-[4-(2,4-dihydroxypentyl)-6-(2,4,6-trihydroxyheptyl)-1,3-dioxan-2-yl]phenyl]-4-(4-formylphenyl)-2,5,6-tris(1-methylpyridin-1-ium-4-yl)heptan-3-yl]benzaldehyde is sourced from PubChem (CID 58312536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).