3-[(1S)-1-aminoethyl]-8-chloro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]quinolin-2-amine;dihydrochloride

C17H19Cl3N4O — CID 160645456

IUPAC3-[(1S)-1-aminoethyl]-8-chloro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]quinolin-2-amine;dihydrochloride
SMILESC[C@H](N)c1cc2cccc(Cl)c2nc1NCc1cccc[n+]1[O-].Cl.Cl
InChIInChI=1S/C17H17ClN4O.2ClH/c1-11(19)14-9-12-5-4-7-15(18)16(12)21-17(14)20-10-13-6-2-3-8-22(13)23;;/h2-9,11H,10,19H2,1H3,(H,20,21);2*1H/t11-;;/m0../s1
InChIKeyRJSOTUOGNGXVMJ-IDMXKUIJSA-N
MW401.73 g/mol
LogP4.00
Rot. Bonds4

About 3-[(1S)-1-aminoethyl]-8-chloro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]quinolin-2-amine;dihydrochloride

3-[(1S)-1-aminoethyl]-8-chloro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]quinolin-2-amine;dihydrochloride (PubChem CID 160645456) has the molecular formula C17H19Cl3N4O and a molecular weight of 401.73 g/mol. Its IUPAC name is 3-[(1S)-1-aminoethyl]-8-chloro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]quinolin-2-amine;dihydrochloride.

Molecular Properties

Compound Name3-[(1S)-1-aminoethyl]-8-chloro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]quinolin-2-amine;dihydrochloride
PubChem CID160645456
Molecular FormulaC17H19Cl3N4O
Molecular Weight401.73 g/mol
Exact Mass400.06
IUPAC Name3-[(1S)-1-aminoethyl]-8-chloro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]quinolin-2-amine;dihydrochloride
SMILESC[C@H](N)c1cc2cccc(Cl)c2nc1NCc1cccc[n+]1[O-].Cl.Cl
InChIInChI=1S/C17H17ClN4O.2ClH/c1-11(19)14-9-12-5-4-7-15(18)16(12)21-17(14)20-10-13-6-2-3-8-22(13)23;;/h2-9,11H,10,19H2,1H3,(H,20,21);2*1H/t11-;;/m0../s1
InChIKeyRJSOTUOGNGXVMJ-IDMXKUIJSA-N
XLogP4.00
TPSA77.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.73
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminoethyl]-8-chloro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]quinolin-2-amine;dihydrochloride?
The IUPAC name of 3-[(1S)-1-aminoethyl]-8-chloro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]quinolin-2-amine;dihydrochloride (CID 160645456) is 3-[(1S)-1-aminoethyl]-8-chloro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]quinolin-2-amine;dihydrochloride.
What is the SMILES notation for 3-[(1S)-1-aminoethyl]-8-chloro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]quinolin-2-amine;dihydrochloride?
The canonical SMILES for 3-[(1S)-1-aminoethyl]-8-chloro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]quinolin-2-amine;dihydrochloride is C[C@H](N)c1cc2cccc(Cl)c2nc1NCc1cccc[n+]1[O-].Cl.Cl.
What is the InChIKey of 3-[(1S)-1-aminoethyl]-8-chloro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]quinolin-2-amine;dihydrochloride?
The InChIKey is RJSOTUOGNGXVMJ-IDMXKUIJSA-N. The full InChI is InChI=1S/C17H17ClN4O.2ClH/c1-11(19)14-9-12-5-4-7-15(18)16(12)21-17(14)20-10-13-6-2-3-8-22(13)23;;/h2-9,11H,10,19H2,1H3,(H,20,21);2*1H/t11-;;/m0../s1.
What are the key properties of 3-[(1S)-1-aminoethyl]-8-chloro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]quinolin-2-amine;dihydrochloride?
3-[(1S)-1-aminoethyl]-8-chloro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]quinolin-2-amine;dihydrochloride has a molecular weight of 401.73 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminoethyl]-8-chloro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]quinolin-2-amine;dihydrochloride is sourced from PubChem (CID 160645456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).