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

C61H78N3O9+3 — CID 59346261

IUPAC4-[(6R)-1-[4-[4-(2,4-dihydroxypentyl)-6-(2,4,6-trihydroxyheptyl)-1,3-dioxan-2-yl]phenyl]-5-(4-methoxyphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptan-4-yl]benzaldehyde
SMILESCOc1ccc(C(C(c2ccc(C=O)cc2)C(c2cc[n+](C)cc2)C(Cc2ccc(C3OC(CC(O)CC(C)O)CC(CC(O)CC(O)CC(C)O)O3)cc2)c2cc[n+](C)cc2)[C@@H](C)c2cc[n+](C)cc2)cc1
InChIInChI=1S/C61H78N3O9/c1-40(66)32-51(68)35-53(70)37-56-38-55(36-52(69)33-41(2)67)72-61(73-56)50-14-8-43(9-15-50)34-57(46-22-28-63(5)29-23-46)59(49-24-30-64(6)31-25-49)60(48-12-10-44(39-65)11-13-48)58(47-16-18-54(71-7)19-17-47)42(3)45-20-26-62(4)27-21-45/h8-31,39-42,51-53,55-61,66-70H,32-38H2,1-7H3/q+3/t40?,41?,42-,51?,52?,53?,55?,56?,57?,58?,59?,60?,61?/m0/s1
InChIKeyLZIRYZVYVISCEP-JWHNSPSGSA-N
MW997.31 g/mol
LogP7.43
Rot. Bonds24

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

4-[(6R)-1-[4-[4-(2,4-dihydroxypentyl)-6-(2,4,6-trihydroxyheptyl)-1,3-dioxan-2-yl]phenyl]-5-(4-methoxyphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptan-4-yl]benzaldehyde (PubChem CID 59346261) has the molecular formula C61H78N3O9+3 and a molecular weight of 997.31 g/mol. Its IUPAC name is 4-[(6R)-1-[4-[4-(2,4-dihydroxypentyl)-6-(2,4,6-trihydroxyheptyl)-1,3-dioxan-2-yl]phenyl]-5-(4-methoxyphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptan-4-yl]benzaldehyde.

Molecular Properties

Compound Name4-[(6R)-1-[4-[4-(2,4-dihydroxypentyl)-6-(2,4,6-trihydroxyheptyl)-1,3-dioxan-2-yl]phenyl]-5-(4-methoxyphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptan-4-yl]benzaldehyde
PubChem CID59346261
Molecular FormulaC61H78N3O9+3
Molecular Weight997.31 g/mol
Exact Mass996.57
IUPAC Name4-[(6R)-1-[4-[4-(2,4-dihydroxypentyl)-6-(2,4,6-trihydroxyheptyl)-1,3-dioxan-2-yl]phenyl]-5-(4-methoxyphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptan-4-yl]benzaldehyde
SMILESCOc1ccc(C(C(c2ccc(C=O)cc2)C(c2cc[n+](C)cc2)C(Cc2ccc(C3OC(CC(O)CC(C)O)CC(CC(O)CC(O)CC(C)O)O3)cc2)c2cc[n+](C)cc2)[C@@H](C)c2cc[n+](C)cc2)cc1
InChIInChI=1S/C61H78N3O9/c1-40(66)32-51(68)35-53(70)37-56-38-55(36-52(69)33-41(2)67)72-61(73-56)50-14-8-43(9-15-50)34-57(46-22-28-63(5)29-23-46)59(49-24-30-64(6)31-25-49)60(48-12-10-44(39-65)11-13-48)58(47-16-18-54(71-7)19-17-47)42(3)45-20-26-62(4)27-21-45/h8-31,39-42,51-53,55-61,66-70H,32-38H2,1-7H3/q+3/t40?,41?,42-,51?,52?,53?,55?,56?,57?,58?,59?,60?,61?/m0/s1
InChIKeyLZIRYZVYVISCEP-JWHNSPSGSA-N
XLogP7.43
TPSA157.55 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.31
LogP ≤ 57.43
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-[(6R)-1-[4-[4-(2,4-dihydroxypentyl)-6-(2,4,6-trihydroxyheptyl)-1,3-dioxan-2-yl]phenyl]-5-(4-methoxyphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptan-4-yl]benzaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-1-[4-[4-(2,4-dihydroxypentyl)-6-(2,4,6-trihydroxyheptyl)-1,3-dioxan-2-yl]phenyl]-5-(4-methoxyphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptan-4-yl]benzaldehyde?
The IUPAC name of 4-[(6R)-1-[4-[4-(2,4-dihydroxypentyl)-6-(2,4,6-trihydroxyheptyl)-1,3-dioxan-2-yl]phenyl]-5-(4-methoxyphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptan-4-yl]benzaldehyde (CID 59346261) is 4-[(6R)-1-[4-[4-(2,4-dihydroxypentyl)-6-(2,4,6-trihydroxyheptyl)-1,3-dioxan-2-yl]phenyl]-5-(4-methoxyphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptan-4-yl]benzaldehyde.
What is the SMILES notation for 4-[(6R)-1-[4-[4-(2,4-dihydroxypentyl)-6-(2,4,6-trihydroxyheptyl)-1,3-dioxan-2-yl]phenyl]-5-(4-methoxyphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptan-4-yl]benzaldehyde?
The canonical SMILES for 4-[(6R)-1-[4-[4-(2,4-dihydroxypentyl)-6-(2,4,6-trihydroxyheptyl)-1,3-dioxan-2-yl]phenyl]-5-(4-methoxyphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptan-4-yl]benzaldehyde is COc1ccc(C(C(c2ccc(C=O)cc2)C(c2cc[n+](C)cc2)C(Cc2ccc(C3OC(CC(O)CC(C)O)CC(CC(O)CC(O)CC(C)O)O3)cc2)c2cc[n+](C)cc2)[C@@H](C)c2cc[n+](C)cc2)cc1.
What is the InChIKey of 4-[(6R)-1-[4-[4-(2,4-dihydroxypentyl)-6-(2,4,6-trihydroxyheptyl)-1,3-dioxan-2-yl]phenyl]-5-(4-methoxyphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptan-4-yl]benzaldehyde?
The InChIKey is LZIRYZVYVISCEP-JWHNSPSGSA-N. The full InChI is InChI=1S/C61H78N3O9/c1-40(66)32-51(68)35-53(70)37-56-38-55(36-52(69)33-41(2)67)72-61(73-56)50-14-8-43(9-15-50)34-57(46-22-28-63(5)29-23-46)59(49-24-30-64(6)31-25-49)60(48-12-10-44(39-65)11-13-48)58(47-16-18-54(71-7)19-17-47)42(3)45-20-26-62(4)27-21-45/h8-31,39-42,51-53,55-61,66-70H,32-38H2,1-7H3/q+3/t40?,41?,42-,51?,52?,53?,55?,56?,57?,58?,59?,60?,61?/m0/s1.
What are the key properties of 4-[(6R)-1-[4-[4-(2,4-dihydroxypentyl)-6-(2,4,6-trihydroxyheptyl)-1,3-dioxan-2-yl]phenyl]-5-(4-methoxyphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptan-4-yl]benzaldehyde?
4-[(6R)-1-[4-[4-(2,4-dihydroxypentyl)-6-(2,4,6-trihydroxyheptyl)-1,3-dioxan-2-yl]phenyl]-5-(4-methoxyphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptan-4-yl]benzaldehyde has a molecular weight of 997.31 g/mol, XLogP of 7.43, 24 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6R)-1-[4-[4-(2,4-dihydroxypentyl)-6-(2,4,6-trihydroxyheptyl)-1,3-dioxan-2-yl]phenyl]-5-(4-methoxyphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptan-4-yl]benzaldehyde is sourced from PubChem (CID 59346261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).