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

C37H40N2O6+2 — CID 126635926

IUPAC(1E,6E)-1,7-bis[3-methoxy-4-(3-pyridin-1-ium-1-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCC[n+]3ccccc3)c(OC)c2)ccc1OCCC[n+]1ccccc1
InChIInChI=1S/C37H40N2O6/c1-42-36-27-30(13-17-34(36)44-25-9-23-38-19-5-3-6-20-38)11-15-32(40)29-33(41)16-12-31-14-18-35(37(28-31)43-2)45-26-10-24-39-21-7-4-8-22-39/h3-8,11-22,27-28H,9-10,23-26,29H2,1-2H3/q+2/b15-11+,16-12+
InChIKeyZXOOKRLFUHEBEZ-JOBJLJCHSA-N
MW608.74 g/mol
LogP5.47
Rot. Bonds18

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

(1E,6E)-1,7-bis[3-methoxy-4-(3-pyridin-1-ium-1-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione (PubChem CID 126635926) has the molecular formula C37H40N2O6+2 and a molecular weight of 608.74 g/mol. Its IUPAC name is (1E,6E)-1,7-bis[3-methoxy-4-(3-pyridin-1-ium-1-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1,7-bis[3-methoxy-4-(3-pyridin-1-ium-1-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione
PubChem CID126635926
Molecular FormulaC37H40N2O6+2
Molecular Weight608.74 g/mol
Exact Mass608.29
IUPAC Name(1E,6E)-1,7-bis[3-methoxy-4-(3-pyridin-1-ium-1-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCC[n+]3ccccc3)c(OC)c2)ccc1OCCC[n+]1ccccc1
InChIInChI=1S/C37H40N2O6/c1-42-36-27-30(13-17-34(36)44-25-9-23-38-19-5-3-6-20-38)11-15-32(40)29-33(41)16-12-31-14-18-35(37(28-31)43-2)45-26-10-24-39-21-7-4-8-22-39/h3-8,11-22,27-28H,9-10,23-26,29H2,1-2H3/q+2/b15-11+,16-12+
InChIKeyZXOOKRLFUHEBEZ-JOBJLJCHSA-N
XLogP5.47
TPSA78.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.74
LogP ≤ 55.47
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-(3-pyridin-1-ium-1-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1,7-bis[3-methoxy-4-(3-pyridin-1-ium-1-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione (CID 126635926) is (1E,6E)-1,7-bis[3-methoxy-4-(3-pyridin-1-ium-1-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1,7-bis[3-methoxy-4-(3-pyridin-1-ium-1-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1,7-bis[3-methoxy-4-(3-pyridin-1-ium-1-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione is COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCC[n+]3ccccc3)c(OC)c2)ccc1OCCC[n+]1ccccc1.
What is the InChIKey of (1E,6E)-1,7-bis[3-methoxy-4-(3-pyridin-1-ium-1-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione?
The InChIKey is ZXOOKRLFUHEBEZ-JOBJLJCHSA-N. The full InChI is InChI=1S/C37H40N2O6/c1-42-36-27-30(13-17-34(36)44-25-9-23-38-19-5-3-6-20-38)11-15-32(40)29-33(41)16-12-31-14-18-35(37(28-31)43-2)45-26-10-24-39-21-7-4-8-22-39/h3-8,11-22,27-28H,9-10,23-26,29H2,1-2H3/q+2/b15-11+,16-12+.
What are the key properties of (1E,6E)-1,7-bis[3-methoxy-4-(3-pyridin-1-ium-1-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione?
(1E,6E)-1,7-bis[3-methoxy-4-(3-pyridin-1-ium-1-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione has a molecular weight of 608.74 g/mol, XLogP of 5.47, 18 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-(3-pyridin-1-ium-1-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 126635926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).