(E)-N-[3-[2-(ethoxymethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl]propoxy]-1-phenylmethanimine

C23H24N4O3 — CID 87867669

IUPAC(E)-N-[3-[2-(ethoxymethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl]propoxy]-1-phenylmethanimine
SMILESCCOCc1nc2c[n+]([O-])c3ccccc3c2n1CCCO/N=C/c1ccccc1
InChIInChI=1S/C23H24N4O3/c1-2-29-17-22-25-20-16-27(28)21-12-7-6-11-19(21)23(20)26(22)13-8-14-30-24-15-18-9-4-3-5-10-18/h3-7,9-12,15-16H,2,8,13-14,17H2,1H3/b24-15+
InChIKeyVOUIJDUPFKBECZ-BUVRLJJBSA-N
MW404.47 g/mol
LogP3.80
Rot. Bonds9

About (E)-N-[3-[2-(ethoxymethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl]propoxy]-1-phenylmethanimine

(E)-N-[3-[2-(ethoxymethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl]propoxy]-1-phenylmethanimine (PubChem CID 87867669) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is (E)-N-[3-[2-(ethoxymethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl]propoxy]-1-phenylmethanimine.

Molecular Properties

Compound Name(E)-N-[3-[2-(ethoxymethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl]propoxy]-1-phenylmethanimine
PubChem CID87867669
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name(E)-N-[3-[2-(ethoxymethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl]propoxy]-1-phenylmethanimine
SMILESCCOCc1nc2c[n+]([O-])c3ccccc3c2n1CCCO/N=C/c1ccccc1
InChIInChI=1S/C23H24N4O3/c1-2-29-17-22-25-20-16-27(28)21-12-7-6-11-19(21)23(20)26(22)13-8-14-30-24-15-18-9-4-3-5-10-18/h3-7,9-12,15-16H,2,8,13-14,17H2,1H3/b24-15+
InChIKeyVOUIJDUPFKBECZ-BUVRLJJBSA-N
XLogP3.80
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[2-(ethoxymethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl]propoxy]-1-phenylmethanimine?
The IUPAC name of (E)-N-[3-[2-(ethoxymethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl]propoxy]-1-phenylmethanimine (CID 87867669) is (E)-N-[3-[2-(ethoxymethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl]propoxy]-1-phenylmethanimine.
What is the SMILES notation for (E)-N-[3-[2-(ethoxymethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl]propoxy]-1-phenylmethanimine?
The canonical SMILES for (E)-N-[3-[2-(ethoxymethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl]propoxy]-1-phenylmethanimine is CCOCc1nc2c[n+]([O-])c3ccccc3c2n1CCCO/N=C/c1ccccc1.
What is the InChIKey of (E)-N-[3-[2-(ethoxymethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl]propoxy]-1-phenylmethanimine?
The InChIKey is VOUIJDUPFKBECZ-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-2-29-17-22-25-20-16-27(28)21-12-7-6-11-19(21)23(20)26(22)13-8-14-30-24-15-18-9-4-3-5-10-18/h3-7,9-12,15-16H,2,8,13-14,17H2,1H3/b24-15+.
What are the key properties of (E)-N-[3-[2-(ethoxymethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl]propoxy]-1-phenylmethanimine?
(E)-N-[3-[2-(ethoxymethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl]propoxy]-1-phenylmethanimine has a molecular weight of 404.47 g/mol, XLogP of 3.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[2-(ethoxymethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl]propoxy]-1-phenylmethanimine is sourced from PubChem (CID 87867669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).