(1E,6E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hepta-1,6-diene-3,5-dione

C41H48N2O6+2 — CID 118714930

IUPAC(1E,6E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hepta-1,6-diene-3,5-dione
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCCCC[n+]3ccccc3)c(OC)c2)ccc1OCCCCC[n+]1ccccc1
InChIInChI=1S/C41H48N2O6/c1-46-40-31-34(17-21-38(40)48-29-13-5-11-27-42-23-7-3-8-24-42)15-19-36(44)33-37(45)20-16-35-18-22-39(41(32-35)47-2)49-30-14-6-12-28-43-25-9-4-10-26-43/h3-4,7-10,15-26,31-32H,5-6,11-14,27-30,33H2,1-2H3/q+2/b19-15+,20-16+
InChIKeyRPZOHFLNSQKKCW-MXWIWYRXSA-N
MW664.84 g/mol
LogP7.03
Rot. Bonds22

About (1E,6E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hepta-1,6-diene-3,5-dione

(1E,6E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hepta-1,6-diene-3,5-dione (PubChem CID 118714930) has the molecular formula C41H48N2O6+2 and a molecular weight of 664.84 g/mol. Its IUPAC name is (1E,6E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hepta-1,6-diene-3,5-dione
PubChem CID118714930
Molecular FormulaC41H48N2O6+2
Molecular Weight664.84 g/mol
Exact Mass664.35
IUPAC Name(1E,6E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hepta-1,6-diene-3,5-dione
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCCCC[n+]3ccccc3)c(OC)c2)ccc1OCCCCC[n+]1ccccc1
InChIInChI=1S/C41H48N2O6/c1-46-40-31-34(17-21-38(40)48-29-13-5-11-27-42-23-7-3-8-24-42)15-19-36(44)33-37(45)20-16-35-18-22-39(41(32-35)47-2)49-30-14-6-12-28-43-25-9-4-10-26-43/h3-4,7-10,15-26,31-32H,5-6,11-14,27-30,33H2,1-2H3/q+2/b19-15+,20-16+
InChIKeyRPZOHFLNSQKKCW-MXWIWYRXSA-N
XLogP7.03
TPSA78.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.84
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hepta-1,6-diene-3,5-dione (CID 118714930) is (1E,6E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hepta-1,6-diene-3,5-dione is COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCCCC[n+]3ccccc3)c(OC)c2)ccc1OCCCCC[n+]1ccccc1.
What is the InChIKey of (1E,6E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hepta-1,6-diene-3,5-dione?
The InChIKey is RPZOHFLNSQKKCW-MXWIWYRXSA-N. The full InChI is InChI=1S/C41H48N2O6/c1-46-40-31-34(17-21-38(40)48-29-13-5-11-27-42-23-7-3-8-24-42)15-19-36(44)33-37(45)20-16-35-18-22-39(41(32-35)47-2)49-30-14-6-12-28-43-25-9-4-10-26-43/h3-4,7-10,15-26,31-32H,5-6,11-14,27-30,33H2,1-2H3/q+2/b19-15+,20-16+.
What are the key properties of (1E,6E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hepta-1,6-diene-3,5-dione?
(1E,6E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hepta-1,6-diene-3,5-dione has a molecular weight of 664.84 g/mol, XLogP of 7.03, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 118714930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).