6-ethyl-7-[(6-ethylfuro[3,2-f]quinolin-6-ium-7-yl)methylidene]furo[3,2-f]quinoline

C27H23N2O2+ — CID 54585821

IUPAC6-ethyl-7-[(6-ethylfuro[3,2-f]quinolin-6-ium-7-yl)methylidene]furo[3,2-f]quinoline
SMILESCCN1C(=Cc2ccc3c4ccoc4ccc3[n+]2CC)C=Cc2c1ccc1occc21
InChIInChI=1S/C27H23N2O2/c1-3-28-18(5-7-20-22-13-15-30-26(22)11-9-24(20)28)17-19-6-8-21-23-14-16-31-27(23)12-10-25(21)29(19)4-2/h5-17H,3-4H2,1-2H3/q+1
InChIKeyDOBZCVDTDVMUSS-UHFFFAOYSA-N
MW407.49 g/mol
LogP6.53
Rot. Bonds3

About 6-ethyl-7-[(6-ethylfuro[3,2-f]quinolin-6-ium-7-yl)methylidene]furo[3,2-f]quinoline

6-ethyl-7-[(6-ethylfuro[3,2-f]quinolin-6-ium-7-yl)methylidene]furo[3,2-f]quinoline (PubChem CID 54585821) has the molecular formula C27H23N2O2+ and a molecular weight of 407.49 g/mol. Its IUPAC name is 6-ethyl-7-[(6-ethylfuro[3,2-f]quinolin-6-ium-7-yl)methylidene]furo[3,2-f]quinoline.

Molecular Properties

Compound Name6-ethyl-7-[(6-ethylfuro[3,2-f]quinolin-6-ium-7-yl)methylidene]furo[3,2-f]quinoline
PubChem CID54585821
Molecular FormulaC27H23N2O2+
Molecular Weight407.49 g/mol
Exact Mass407.18
IUPAC Name6-ethyl-7-[(6-ethylfuro[3,2-f]quinolin-6-ium-7-yl)methylidene]furo[3,2-f]quinoline
SMILESCCN1C(=Cc2ccc3c4ccoc4ccc3[n+]2CC)C=Cc2c1ccc1occc21
InChIInChI=1S/C27H23N2O2/c1-3-28-18(5-7-20-22-13-15-30-26(22)11-9-24(20)28)17-19-6-8-21-23-14-16-31-27(23)12-10-25(21)29(19)4-2/h5-17H,3-4H2,1-2H3/q+1
InChIKeyDOBZCVDTDVMUSS-UHFFFAOYSA-N
XLogP6.53
TPSA33.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-7-[(6-ethylfuro[3,2-f]quinolin-6-ium-7-yl)methylidene]furo[3,2-f]quinoline?
The IUPAC name of 6-ethyl-7-[(6-ethylfuro[3,2-f]quinolin-6-ium-7-yl)methylidene]furo[3,2-f]quinoline (CID 54585821) is 6-ethyl-7-[(6-ethylfuro[3,2-f]quinolin-6-ium-7-yl)methylidene]furo[3,2-f]quinoline.
What is the SMILES notation for 6-ethyl-7-[(6-ethylfuro[3,2-f]quinolin-6-ium-7-yl)methylidene]furo[3,2-f]quinoline?
The canonical SMILES for 6-ethyl-7-[(6-ethylfuro[3,2-f]quinolin-6-ium-7-yl)methylidene]furo[3,2-f]quinoline is CCN1C(=Cc2ccc3c4ccoc4ccc3[n+]2CC)C=Cc2c1ccc1occc21.
What is the InChIKey of 6-ethyl-7-[(6-ethylfuro[3,2-f]quinolin-6-ium-7-yl)methylidene]furo[3,2-f]quinoline?
The InChIKey is DOBZCVDTDVMUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N2O2/c1-3-28-18(5-7-20-22-13-15-30-26(22)11-9-24(20)28)17-19-6-8-21-23-14-16-31-27(23)12-10-25(21)29(19)4-2/h5-17H,3-4H2,1-2H3/q+1.
What are the key properties of 6-ethyl-7-[(6-ethylfuro[3,2-f]quinolin-6-ium-7-yl)methylidene]furo[3,2-f]quinoline?
6-ethyl-7-[(6-ethylfuro[3,2-f]quinolin-6-ium-7-yl)methylidene]furo[3,2-f]quinoline has a molecular weight of 407.49 g/mol, XLogP of 6.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-7-[(6-ethylfuro[3,2-f]quinolin-6-ium-7-yl)methylidene]furo[3,2-f]quinoline is sourced from PubChem (CID 54585821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).