[(E)-3-imino-2-methoxyprop-1-enyl]-[[1-(oxan-4-yl)-8-(trifluoromethyl)imidazo[4,5-c]quinolin-2-yl]methyl]azanium

C21H23F3N5O2+ — CID 142423885

IUPAC[(E)-3-imino-2-methoxyprop-1-enyl]-[[1-(oxan-4-yl)-8-(trifluoromethyl)imidazo[4,5-c]quinolin-2-yl]methyl]azanium
SMILES[H]/N=C/C(=C\[NH2+]Cc1nc2cnc3ccc(C(F)(F)F)cc3c2n1C1CCOCC1)OC
InChIInChI=1S/C21H22F3N5O2/c1-30-15(9-25)10-26-12-19-28-18-11-27-17-3-2-13(21(22,23)24)8-16(17)20(18)29(19)14-4-6-31-7-5-14/h2-3,8-11,14,25-26H,4-7,12H2,1H3/p+1/b15-10+,25-9+
InChIKeyBIXZEUUDIPEZKD-JRPNSGFQSA-O
MW434.44 g/mol
LogP3.16
Rot. Bonds6

About [(E)-3-imino-2-methoxyprop-1-enyl]-[[1-(oxan-4-yl)-8-(trifluoromethyl)imidazo[4,5-c]quinolin-2-yl]methyl]azanium

[(E)-3-imino-2-methoxyprop-1-enyl]-[[1-(oxan-4-yl)-8-(trifluoromethyl)imidazo[4,5-c]quinolin-2-yl]methyl]azanium (PubChem CID 142423885) has the molecular formula C21H23F3N5O2+ and a molecular weight of 434.44 g/mol. Its IUPAC name is [(E)-3-imino-2-methoxyprop-1-enyl]-[[1-(oxan-4-yl)-8-(trifluoromethyl)imidazo[4,5-c]quinolin-2-yl]methyl]azanium.

Molecular Properties

Compound Name[(E)-3-imino-2-methoxyprop-1-enyl]-[[1-(oxan-4-yl)-8-(trifluoromethyl)imidazo[4,5-c]quinolin-2-yl]methyl]azanium
PubChem CID142423885
Molecular FormulaC21H23F3N5O2+
Molecular Weight434.44 g/mol
Exact Mass434.18
IUPAC Name[(E)-3-imino-2-methoxyprop-1-enyl]-[[1-(oxan-4-yl)-8-(trifluoromethyl)imidazo[4,5-c]quinolin-2-yl]methyl]azanium
SMILES[H]/N=C/C(=C\[NH2+]Cc1nc2cnc3ccc(C(F)(F)F)cc3c2n1C1CCOCC1)OC
InChIInChI=1S/C21H22F3N5O2/c1-30-15(9-25)10-26-12-19-28-18-11-27-17-3-2-13(21(22,23)24)8-16(17)20(18)29(19)14-4-6-31-7-5-14/h2-3,8-11,14,25-26H,4-7,12H2,1H3/p+1/b15-10+,25-9+
InChIKeyBIXZEUUDIPEZKD-JRPNSGFQSA-O
XLogP3.16
TPSA89.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-imino-2-methoxyprop-1-enyl]-[[1-(oxan-4-yl)-8-(trifluoromethyl)imidazo[4,5-c]quinolin-2-yl]methyl]azanium?
The IUPAC name of [(E)-3-imino-2-methoxyprop-1-enyl]-[[1-(oxan-4-yl)-8-(trifluoromethyl)imidazo[4,5-c]quinolin-2-yl]methyl]azanium (CID 142423885) is [(E)-3-imino-2-methoxyprop-1-enyl]-[[1-(oxan-4-yl)-8-(trifluoromethyl)imidazo[4,5-c]quinolin-2-yl]methyl]azanium.
What is the SMILES notation for [(E)-3-imino-2-methoxyprop-1-enyl]-[[1-(oxan-4-yl)-8-(trifluoromethyl)imidazo[4,5-c]quinolin-2-yl]methyl]azanium?
The canonical SMILES for [(E)-3-imino-2-methoxyprop-1-enyl]-[[1-(oxan-4-yl)-8-(trifluoromethyl)imidazo[4,5-c]quinolin-2-yl]methyl]azanium is [H]/N=C/C(=C\[NH2+]Cc1nc2cnc3ccc(C(F)(F)F)cc3c2n1C1CCOCC1)OC.
What is the InChIKey of [(E)-3-imino-2-methoxyprop-1-enyl]-[[1-(oxan-4-yl)-8-(trifluoromethyl)imidazo[4,5-c]quinolin-2-yl]methyl]azanium?
The InChIKey is BIXZEUUDIPEZKD-JRPNSGFQSA-O. The full InChI is InChI=1S/C21H22F3N5O2/c1-30-15(9-25)10-26-12-19-28-18-11-27-17-3-2-13(21(22,23)24)8-16(17)20(18)29(19)14-4-6-31-7-5-14/h2-3,8-11,14,25-26H,4-7,12H2,1H3/p+1/b15-10+,25-9+.
What are the key properties of [(E)-3-imino-2-methoxyprop-1-enyl]-[[1-(oxan-4-yl)-8-(trifluoromethyl)imidazo[4,5-c]quinolin-2-yl]methyl]azanium?
[(E)-3-imino-2-methoxyprop-1-enyl]-[[1-(oxan-4-yl)-8-(trifluoromethyl)imidazo[4,5-c]quinolin-2-yl]methyl]azanium has a molecular weight of 434.44 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-imino-2-methoxyprop-1-enyl]-[[1-(oxan-4-yl)-8-(trifluoromethyl)imidazo[4,5-c]quinolin-2-yl]methyl]azanium is sourced from PubChem (CID 142423885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).