4-[4,5-bis(4-formylphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptyl]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;hydron;pentadecane-2,4,6,8,10,12,14-heptol

C122H155N6O19+7 — CID 161277427

IUPAC4-[4,5-bis(4-formylphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptyl]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;hydron;pentadecane-2,4,6,8,10,12,14-heptol
SMILESCC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(C)O.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.CC(c1cc[n+](C)cc1)C(c1ccc(C=O)cc1)C(c1ccc(C=O)cc1)C(c1cc[n+](C)cc1)C(Cc1ccc(C=O)cc1)c1cc[n+](C)cc1.[H+]
InChIInChI=1S/C61H76N3O9.C46H46N3O3.C15H32O7/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;1-33(38-17-23-47(2)24-18-38)44(40-13-9-36(31-51)10-14-40)46(41-15-11-37(32-52)12-16-41)45(42-21-27-49(4)28-22-42)43(39-19-25-48(3)26-20-39)29-34-5-7-35(30-50)8-6-34;1-9(16)3-11(18)5-13(20)7-15(22)8-14(21)6-12(19)4-10(2)17/h7-30,38-42,52-61,67-71H,31-37H2,1-6H3;5-28,30-33,43-46H,29H2,1-4H3;9-22H,3-8H2,1-2H3/q2*+3;/p+1
InChIKeyVEPXOTKEAIZXNS-UHFFFAOYSA-O
MW2009.60 g/mol
LogP13.32
Rot. Bonds50

About 4-[4,5-bis(4-formylphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptyl]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;hydron;pentadecane-2,4,6,8,10,12,14-heptol

4-[4,5-bis(4-formylphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptyl]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;hydron;pentadecane-2,4,6,8,10,12,14-heptol (PubChem CID 161277427) has the molecular formula C122H155N6O19+7 and a molecular weight of 2009.60 g/mol. Its IUPAC name is 4-[4,5-bis(4-formylphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptyl]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;hydron;pentadecane-2,4,6,8,10,12,14-heptol.

Molecular Properties

Compound Name4-[4,5-bis(4-formylphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptyl]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;hydron;pentadecane-2,4,6,8,10,12,14-heptol
PubChem CID161277427
Molecular FormulaC122H155N6O19+7
Molecular Weight2009.60 g/mol
Exact Mass2008.13
IUPAC Name4-[4,5-bis(4-formylphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptyl]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;hydron;pentadecane-2,4,6,8,10,12,14-heptol
SMILESCC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(C)O.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.CC(c1cc[n+](C)cc1)C(c1ccc(C=O)cc1)C(c1ccc(C=O)cc1)C(c1cc[n+](C)cc1)C(Cc1ccc(C=O)cc1)c1cc[n+](C)cc1.[H+]
InChIInChI=1S/C61H76N3O9.C46H46N3O3.C15H32O7/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;1-33(38-17-23-47(2)24-18-38)44(40-13-9-36(31-51)10-14-40)46(41-15-11-37(32-52)12-16-41)45(42-21-27-49(4)28-22-42)43(39-19-25-48(3)26-20-39)29-34-5-7-35(30-50)8-6-34;1-9(16)3-11(18)5-13(20)7-15(22)8-14(21)6-12(19)4-10(2)17/h7-30,38-42,52-61,67-71H,31-37H2,1-6H3;5-28,30-33,43-46H,29H2,1-4H3;9-22H,3-8H2,1-2H3/q2*+3;/p+1
InChIKeyVEPXOTKEAIZXNS-UHFFFAOYSA-O
XLogP13.32
TPSA369.85 Ų
H-Bond Donors12
H-Bond Acceptors19
Rotatable Bonds50
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002009.60
LogP ≤ 513.32
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 4-[4,5-bis(4-formylphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptyl]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;hydron;pentadecane-2,4,6,8,10,12,14-heptol with MolForge

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Related Compounds

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
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
pentakis(4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde);4-[5,6,9,10-tetrakis(4-formylphenyl)-3,4,7,8,11-pentakis(1-methylpyridin-1-ium-4-yl)dodecan-2-yl]benzaldehyde
CID 160594563
[4-[10-(4-cyanatophenyl)-3,6,7-tris(4-formylphenyl)-1,4,5,8,9-pentakis(1-methylpyridin-1-ium-4-yl)decan-2-yl]phenyl] cyanate
CID 142891552
4-[4,5-bis(4-formylphenyl)-2-(1-methyl-4H-azepin-1-ium-5-yl)-6-(1-methyl-2,5-dihydroazepin-4-yl)-3-(1-methylpyridin-1-ium-4-yl)heptyl]benzaldehyde
CID 143739586
4-[2-(4-formylphenyl)propyl]benzaldehyde
CID 141344923
4-(2,2-dihydroxyethyl)benzaldehyde
CID 20644922
4-(3-aminopropyl)benzaldehyde;propan-2-ol
CID 19825248
2,5-dihydroxybenzaldehyde;2-[(6S)-4-[5-[2-(2,5-dihydroxyphenyl)-6-ethyl-1,3-dioxan-4-yl]-2-hydroxypentyl]-6-methyl-1,3-dioxan-2-yl]benzene-1,4-diol;methanesulfonic acid;(2S)-tetradecane-2,4,6,10,12-pentol
CID 157088457
N,N'-bis(2-aminoethyl)-2-[(4-formylphenyl)methyl]propanediamide
CID 20700642
4-(5,5-dimethyl-1,3-dioxan-2-yl)benzaldehyde
CID 14827744
1-[4-[3-(1-fluoroethyl)cyclobutyl]phenyl]propan-2-ol
CID 170067821

Frequently Asked Questions

What is the IUPAC name of 4-[4,5-bis(4-formylphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptyl]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;hydron;pentadecane-2,4,6,8,10,12,14-heptol?
The IUPAC name of 4-[4,5-bis(4-formylphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptyl]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;hydron;pentadecane-2,4,6,8,10,12,14-heptol (CID 161277427) is 4-[4,5-bis(4-formylphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptyl]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;hydron;pentadecane-2,4,6,8,10,12,14-heptol.
What is the SMILES notation for 4-[4,5-bis(4-formylphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptyl]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;hydron;pentadecane-2,4,6,8,10,12,14-heptol?
The canonical SMILES for 4-[4,5-bis(4-formylphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptyl]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;hydron;pentadecane-2,4,6,8,10,12,14-heptol is CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(C)O.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.CC(c1cc[n+](C)cc1)C(c1ccc(C=O)cc1)C(c1ccc(C=O)cc1)C(c1cc[n+](C)cc1)C(Cc1ccc(C=O)cc1)c1cc[n+](C)cc1.[H+].
What is the InChIKey of 4-[4,5-bis(4-formylphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptyl]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;hydron;pentadecane-2,4,6,8,10,12,14-heptol?
The InChIKey is VEPXOTKEAIZXNS-UHFFFAOYSA-O. The full InChI is InChI=1S/C61H76N3O9.C46H46N3O3.C15H32O7/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;1-33(38-17-23-47(2)24-18-38)44(40-13-9-36(31-51)10-14-40)46(41-15-11-37(32-52)12-16-41)45(42-21-27-49(4)28-22-42)43(39-19-25-48(3)26-20-39)29-34-5-7-35(30-50)8-6-34;1-9(16)3-11(18)5-13(20)7-15(22)8-14(21)6-12(19)4-10(2)17/h7-30,38-42,52-61,67-71H,31-37H2,1-6H3;5-28,30-33,43-46H,29H2,1-4H3;9-22H,3-8H2,1-2H3/q2*+3;/p+1.
What are the key properties of 4-[4,5-bis(4-formylphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptyl]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;hydron;pentadecane-2,4,6,8,10,12,14-heptol?
4-[4,5-bis(4-formylphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptyl]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;hydron;pentadecane-2,4,6,8,10,12,14-heptol has a molecular weight of 2009.60 g/mol, XLogP of 13.32, 50 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,5-bis(4-formylphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptyl]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;hydron;pentadecane-2,4,6,8,10,12,14-heptol is sourced from PubChem (CID 161277427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).