[7-(2-carboxyphenyl)-10-(ethylamino)-5,9-dimethyl-6-oxochromeno[3,2-c]quinolin-3-ylidene]-dimethylazanium

C29H28N3O4+ — CID 20726692

IUPAC[7-(2-carboxyphenyl)-10-(ethylamino)-5,9-dimethyl-6-oxochromeno[3,2-c]quinolin-3-ylidene]-dimethylazanium
SMILESCCNc1cc2oc3c(c(-c4ccccc4C(=O)O)c2cc1C)c(=O)n(C)c1cc(=[N+](C)C)ccc31
InChIInChI=1S/C29H27N3O4/c1-6-30-22-15-24-21(13-16(22)2)25(18-9-7-8-10-19(18)29(34)35)26-27(36-24)20-12-11-17(31(3)4)14-23(20)32(5)28(26)33/h7-15H,6H2,1-5H3,(H,34,35)/p+1
InChIKeyVGNYCWBAMAECAF-UHFFFAOYSA-O
MW482.56 g/mol
LogP4.58
Rot. Bonds4

About [7-(2-carboxyphenyl)-10-(ethylamino)-5,9-dimethyl-6-oxochromeno[3,2-c]quinolin-3-ylidene]-dimethylazanium

[7-(2-carboxyphenyl)-10-(ethylamino)-5,9-dimethyl-6-oxochromeno[3,2-c]quinolin-3-ylidene]-dimethylazanium (PubChem CID 20726692) has the molecular formula C29H28N3O4+ and a molecular weight of 482.56 g/mol. Its IUPAC name is [7-(2-carboxyphenyl)-10-(ethylamino)-5,9-dimethyl-6-oxochromeno[3,2-c]quinolin-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[7-(2-carboxyphenyl)-10-(ethylamino)-5,9-dimethyl-6-oxochromeno[3,2-c]quinolin-3-ylidene]-dimethylazanium
PubChem CID20726692
Molecular FormulaC29H28N3O4+
Molecular Weight482.56 g/mol
Exact Mass482.21
IUPAC Name[7-(2-carboxyphenyl)-10-(ethylamino)-5,9-dimethyl-6-oxochromeno[3,2-c]quinolin-3-ylidene]-dimethylazanium
SMILESCCNc1cc2oc3c(c(-c4ccccc4C(=O)O)c2cc1C)c(=O)n(C)c1cc(=[N+](C)C)ccc31
InChIInChI=1S/C29H27N3O4/c1-6-30-22-15-24-21(13-16(22)2)25(18-9-7-8-10-19(18)29(34)35)26-27(36-24)20-12-11-17(31(3)4)14-23(20)32(5)28(26)33/h7-15H,6H2,1-5H3,(H,34,35)/p+1
InChIKeyVGNYCWBAMAECAF-UHFFFAOYSA-O
XLogP4.58
TPSA87.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(2-carboxyphenyl)-10-(ethylamino)-5,9-dimethyl-6-oxochromeno[3,2-c]quinolin-3-ylidene]-dimethylazanium?
The IUPAC name of [7-(2-carboxyphenyl)-10-(ethylamino)-5,9-dimethyl-6-oxochromeno[3,2-c]quinolin-3-ylidene]-dimethylazanium (CID 20726692) is [7-(2-carboxyphenyl)-10-(ethylamino)-5,9-dimethyl-6-oxochromeno[3,2-c]quinolin-3-ylidene]-dimethylazanium.
What is the SMILES notation for [7-(2-carboxyphenyl)-10-(ethylamino)-5,9-dimethyl-6-oxochromeno[3,2-c]quinolin-3-ylidene]-dimethylazanium?
The canonical SMILES for [7-(2-carboxyphenyl)-10-(ethylamino)-5,9-dimethyl-6-oxochromeno[3,2-c]quinolin-3-ylidene]-dimethylazanium is CCNc1cc2oc3c(c(-c4ccccc4C(=O)O)c2cc1C)c(=O)n(C)c1cc(=[N+](C)C)ccc31.
What is the InChIKey of [7-(2-carboxyphenyl)-10-(ethylamino)-5,9-dimethyl-6-oxochromeno[3,2-c]quinolin-3-ylidene]-dimethylazanium?
The InChIKey is VGNYCWBAMAECAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H27N3O4/c1-6-30-22-15-24-21(13-16(22)2)25(18-9-7-8-10-19(18)29(34)35)26-27(36-24)20-12-11-17(31(3)4)14-23(20)32(5)28(26)33/h7-15H,6H2,1-5H3,(H,34,35)/p+1.
What are the key properties of [7-(2-carboxyphenyl)-10-(ethylamino)-5,9-dimethyl-6-oxochromeno[3,2-c]quinolin-3-ylidene]-dimethylazanium?
[7-(2-carboxyphenyl)-10-(ethylamino)-5,9-dimethyl-6-oxochromeno[3,2-c]quinolin-3-ylidene]-dimethylazanium has a molecular weight of 482.56 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-carboxyphenyl)-10-(ethylamino)-5,9-dimethyl-6-oxochromeno[3,2-c]quinolin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 20726692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).