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

C48H51N3O3+2 — CID 143739586

IUPAC4-[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
SMILESCC(C1=CCN(C)C=CC1)C(c1ccc(C=O)cc1)C(c1ccc(C=O)cc1)C(c1cc[n+](C)cc1)C(Cc1ccc(C=O)cc1)C1=CC=[N+](C)C=CC1
InChIInChI=1S/C48H51N3O3/c1-35(40-7-5-25-49(2)27-21-40)46(42-17-13-38(33-53)14-18-42)48(43-19-15-39(34-54)16-20-43)47(44-23-29-51(4)30-24-44)45(41-8-6-26-50(3)28-22-41)31-36-9-11-37(32-52)12-10-36/h5-6,9-26,28-30,32-35,45-48H,7-8,27,31H2,1-4H3/q+2
InChIKeyNBBXARLQDVSOLL-UHFFFAOYSA-N
MW717.95 g/mol
LogP8.43
Rot. Bonds14

About 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

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 (PubChem CID 143739586) has the molecular formula C48H51N3O3+2 and a molecular weight of 717.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID143739586
Molecular FormulaC48H51N3O3+2
Molecular Weight717.95 g/mol
Exact Mass717.39
IUPAC Name4-[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
SMILESCC(C1=CCN(C)C=CC1)C(c1ccc(C=O)cc1)C(c1ccc(C=O)cc1)C(c1cc[n+](C)cc1)C(Cc1ccc(C=O)cc1)C1=CC=[N+](C)C=CC1
InChIInChI=1S/C48H51N3O3/c1-35(40-7-5-25-49(2)27-21-40)46(42-17-13-38(33-53)14-18-42)48(43-19-15-39(34-54)16-20-43)47(44-23-29-51(4)30-24-44)45(41-8-6-26-50(3)28-22-41)31-36-9-11-37(32-52)12-10-36/h5-6,9-26,28-30,32-35,45-48H,7-8,27,31H2,1-4H3/q+2
InChIKeyNBBXARLQDVSOLL-UHFFFAOYSA-N
XLogP8.43
TPSA61.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.95
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C1=CCN(C)C=CC1)C(c1ccc(C=O)cc1)C(c1ccc(C=O)cc1)C(c1cc[n+](C)cc1)C(Cc1ccc(C=O)cc1)C1=CC=[N+](C)C=CC1.
What is the InChIKey of 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?
The InChIKey is NBBXARLQDVSOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51N3O3/c1-35(40-7-5-25-49(2)27-21-40)46(42-17-13-38(33-53)14-18-42)48(43-19-15-39(34-54)16-20-43)47(44-23-29-51(4)30-24-44)45(41-8-6-26-50(3)28-22-41)31-36-9-11-37(32-52)12-10-36/h5-6,9-26,28-30,32-35,45-48H,7-8,27,31H2,1-4H3/q+2.
What are the key properties of 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?
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 has a molecular weight of 717.95 g/mol, XLogP of 8.43, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143739586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).