4-[(6R)-4,5-bis(4-formylphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptyl]benzaldehyde

C46H46N3O3+3 — CID 59118361

IUPAC4-[(6R)-4,5-bis(4-formylphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptyl]benzaldehyde
SMILESC[C@@H](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
InChIInChI=1S/C46H46N3O3/c1-33(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/h5-28,30-33,43-46H,29H2,1-4H3/q+3/t33-,43?,44?,45?,46?/m0/s1
InChIKeySVXXLLFIPOYMNR-LSHSOKRYSA-N
MW688.89 g/mol
LogP7.08
Rot. Bonds14

About 4-[(6R)-4,5-bis(4-formylphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptyl]benzaldehyde

4-[(6R)-4,5-bis(4-formylphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptyl]benzaldehyde (PubChem CID 59118361) has the molecular formula C46H46N3O3+3 and a molecular weight of 688.89 g/mol. Its IUPAC name is 4-[(6R)-4,5-bis(4-formylphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptyl]benzaldehyde.

Molecular Properties

Compound Name4-[(6R)-4,5-bis(4-formylphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptyl]benzaldehyde
PubChem CID59118361
Molecular FormulaC46H46N3O3+3
Molecular Weight688.89 g/mol
Exact Mass688.35
IUPAC Name4-[(6R)-4,5-bis(4-formylphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptyl]benzaldehyde
SMILESC[C@@H](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
InChIInChI=1S/C46H46N3O3/c1-33(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/h5-28,30-33,43-46H,29H2,1-4H3/q+3/t33-,43?,44?,45?,46?/m0/s1
InChIKeySVXXLLFIPOYMNR-LSHSOKRYSA-N
XLogP7.08
TPSA62.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.89
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-4,5-bis(4-formylphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptyl]benzaldehyde?
The IUPAC name of 4-[(6R)-4,5-bis(4-formylphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptyl]benzaldehyde (CID 59118361) is 4-[(6R)-4,5-bis(4-formylphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptyl]benzaldehyde.
What is the SMILES notation for 4-[(6R)-4,5-bis(4-formylphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptyl]benzaldehyde?
The canonical SMILES for 4-[(6R)-4,5-bis(4-formylphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptyl]benzaldehyde is C[C@@H](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.
What is the InChIKey of 4-[(6R)-4,5-bis(4-formylphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptyl]benzaldehyde?
The InChIKey is SVXXLLFIPOYMNR-LSHSOKRYSA-N. The full InChI is InChI=1S/C46H46N3O3/c1-33(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/h5-28,30-33,43-46H,29H2,1-4H3/q+3/t33-,43?,44?,45?,46?/m0/s1.
What are the key properties of 4-[(6R)-4,5-bis(4-formylphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptyl]benzaldehyde?
4-[(6R)-4,5-bis(4-formylphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptyl]benzaldehyde has a molecular weight of 688.89 g/mol, XLogP of 7.08, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6R)-4,5-bis(4-formylphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptyl]benzaldehyde is sourced from PubChem (CID 59118361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).