(E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hept-4-en-3-one dibromide

C41H52Br2N2O5 — CID 118714933

IUPAC(E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hept-4-en-3-one dibromide
SMILESCOc1cc(CC/C=C/C(=O)CCc2ccc(OCCCCC[n+]3ccccc3)c(OC)c2)ccc1OCCCCC[n+]1ccccc1.[Br-].[Br-]
InChIInChI=1S/C41H52N2O5.2BrH/c1-45-40-33-35(20-23-38(40)47-31-15-5-13-29-42-25-9-3-10-26-42)17-7-8-18-37(44)22-19-36-21-24-39(41(34-36)46-2)48-32-16-6-14-30-43-27-11-4-12-28-43;;/h3-4,8-12,18,20-21,23-28,33-34H,5-7,13-17,19,22,29-32H2,1-2H3;2*1H/q+2;;/p-2/b18-8+;;
InChIKeyXFXYLQNOLJOQOQ-YAOYWCTKSA-L
MW812.68 g/mol
LogP1.48
Rot. Bonds23

About (E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hept-4-en-3-one dibromide

(E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hept-4-en-3-one dibromide (PubChem CID 118714933) has the molecular formula C41H52Br2N2O5 and a molecular weight of 812.68 g/mol. Its IUPAC name is (E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hept-4-en-3-one dibromide.

Molecular Properties

Compound Name(E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hept-4-en-3-one dibromide
PubChem CID118714933
Molecular FormulaC41H52Br2N2O5
Molecular Weight812.68 g/mol
Exact Mass810.22
IUPAC Name(E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hept-4-en-3-one dibromide
SMILESCOc1cc(CC/C=C/C(=O)CCc2ccc(OCCCCC[n+]3ccccc3)c(OC)c2)ccc1OCCCCC[n+]1ccccc1.[Br-].[Br-]
InChIInChI=1S/C41H52N2O5.2BrH/c1-45-40-33-35(20-23-38(40)47-31-15-5-13-29-42-25-9-3-10-26-42)17-7-8-18-37(44)22-19-36-21-24-39(41(34-36)46-2)48-32-16-6-14-30-43-27-11-4-12-28-43;;/h3-4,8-12,18,20-21,23-28,33-34H,5-7,13-17,19,22,29-32H2,1-2H3;2*1H/q+2;;/p-2/b18-8+;;
InChIKeyXFXYLQNOLJOQOQ-YAOYWCTKSA-L
XLogP1.48
TPSA61.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500812.68
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hept-4-en-3-one dibromide with MolForge

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Related Compounds

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(2Z)-5-methoxy-6-(9-piperidin-1-ylnonoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
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(2Z)-5-methoxy-6-(3-piperidin-1-ylpropoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
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(2Z)-5-methoxy-6-(5-piperidin-1-ylpentoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
CID 70688277
(2Z)-5-methoxy-6-(6-piperidin-1-ylhexoxy)-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
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2-[3-Methoxy-4-[2-[2-[2-[2-[2-methoxy-4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl-(pyridin-4-ylmethyl)amino]ethoxy]ethoxy]phenyl]chromen-4-one
CID 71455310

Frequently Asked Questions

What is the IUPAC name of (E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hept-4-en-3-one dibromide?
The IUPAC name of (E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hept-4-en-3-one dibromide (CID 118714933) is (E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hept-4-en-3-one dibromide.
What is the SMILES notation for (E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hept-4-en-3-one dibromide?
The canonical SMILES for (E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hept-4-en-3-one dibromide is COc1cc(CC/C=C/C(=O)CCc2ccc(OCCCCC[n+]3ccccc3)c(OC)c2)ccc1OCCCCC[n+]1ccccc1.[Br-].[Br-].
What is the InChIKey of (E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hept-4-en-3-one dibromide?
The InChIKey is XFXYLQNOLJOQOQ-YAOYWCTKSA-L. The full InChI is InChI=1S/C41H52N2O5.2BrH/c1-45-40-33-35(20-23-38(40)47-31-15-5-13-29-42-25-9-3-10-26-42)17-7-8-18-37(44)22-19-36-21-24-39(41(34-36)46-2)48-32-16-6-14-30-43-27-11-4-12-28-43;;/h3-4,8-12,18,20-21,23-28,33-34H,5-7,13-17,19,22,29-32H2,1-2H3;2*1H/q+2;;/p-2/b18-8+;;.
What are the key properties of (E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hept-4-en-3-one dibromide?
(E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hept-4-en-3-one dibromide has a molecular weight of 812.68 g/mol, XLogP of 1.48, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hept-4-en-3-one dibromide is sourced from PubChem (CID 118714933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).