1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-3-yl]-2-methylpropan-2-ol;bis(2,2,2-trifluoroacetic acid)

C21H25F6N5O5 — CID 44592367

IUPAC1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-3-yl]-2-methylpropan-2-ol;bis(2,2,2-trifluoroacetic acid)
SMILESCCNCc1nc2c3ccccc3nc(N)c2n1CC(C)(C)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5O.2C2HF3O2/c1-4-19-9-13-21-14-11-7-5-6-8-12(11)20-16(18)15(14)22(13)10-17(2,3)23;2*3-2(4,5)1(6)7/h5-8,19,23H,4,9-10H2,1-3H3,(H2,18,20);2*(H,6,7)
InChIKeyDNEDCWMVRFQJSN-UHFFFAOYSA-N
MW541.45 g/mol
LogP3.31
Rot. Bonds5

About 1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-3-yl]-2-methylpropan-2-ol;bis(2,2,2-trifluoroacetic acid)

1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-3-yl]-2-methylpropan-2-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 44592367) has the molecular formula C21H25F6N5O5 and a molecular weight of 541.45 g/mol. Its IUPAC name is 1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-3-yl]-2-methylpropan-2-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-3-yl]-2-methylpropan-2-ol;bis(2,2,2-trifluoroacetic acid)
PubChem CID44592367
Molecular FormulaC21H25F6N5O5
Molecular Weight541.45 g/mol
Exact Mass541.18
IUPAC Name1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-3-yl]-2-methylpropan-2-ol;bis(2,2,2-trifluoroacetic acid)
SMILESCCNCc1nc2c3ccccc3nc(N)c2n1CC(C)(C)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5O.2C2HF3O2/c1-4-19-9-13-21-14-11-7-5-6-8-12(11)20-16(18)15(14)22(13)10-17(2,3)23;2*3-2(4,5)1(6)7/h5-8,19,23H,4,9-10H2,1-3H3,(H2,18,20);2*(H,6,7)
InChIKeyDNEDCWMVRFQJSN-UHFFFAOYSA-N
XLogP3.31
TPSA163.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.45
LogP ≤ 53.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-3-yl]-2-methylpropan-2-ol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-3-yl]-2-methylpropan-2-ol;bis(2,2,2-trifluoroacetic acid) (CID 44592367) is 1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-3-yl]-2-methylpropan-2-ol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-3-yl]-2-methylpropan-2-ol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-3-yl]-2-methylpropan-2-ol;bis(2,2,2-trifluoroacetic acid) is CCNCc1nc2c3ccccc3nc(N)c2n1CC(C)(C)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-3-yl]-2-methylpropan-2-ol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DNEDCWMVRFQJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O.2C2HF3O2/c1-4-19-9-13-21-14-11-7-5-6-8-12(11)20-16(18)15(14)22(13)10-17(2,3)23;2*3-2(4,5)1(6)7/h5-8,19,23H,4,9-10H2,1-3H3,(H2,18,20);2*(H,6,7).
What are the key properties of 1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-3-yl]-2-methylpropan-2-ol;bis(2,2,2-trifluoroacetic acid)?
1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-3-yl]-2-methylpropan-2-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 541.45 g/mol, XLogP of 3.31, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-3-yl]-2-methylpropan-2-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 44592367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).