dihydroxy(oxo)azanium;2-[3-[(6-methoxyquinolin-8-yl)amino]propyl]guanidine

C14H21N6O4+ — CID 6331885

IUPACdihydroxy(oxo)azanium;2-[3-[(6-methoxyquinolin-8-yl)amino]propyl]guanidine
SMILESCOc1cc(NCCCN=C(N)N)c2ncccc2c1.O=[N+](O)O
InChIInChI=1S/C14H19N5O.H2NO3/c1-20-11-8-10-4-2-5-18-13(10)12(9-11)17-6-3-7-19-14(15)16;2-1(3)4/h2,4-5,8-9,17H,3,6-7H2,1H3,(H4,15,16,19);(H2,2,3,4)/q;+1
InChIKeyTWFJYKIPWAQPCY-UHFFFAOYSA-N
MW337.36 g/mol
LogP0.86
Rot. Bonds6

About dihydroxy(oxo)azanium;2-[3-[(6-methoxyquinolin-8-yl)amino]propyl]guanidine

dihydroxy(oxo)azanium;2-[3-[(6-methoxyquinolin-8-yl)amino]propyl]guanidine (PubChem CID 6331885) has the molecular formula C14H21N6O4+ and a molecular weight of 337.36 g/mol. Its IUPAC name is dihydroxy(oxo)azanium;2-[3-[(6-methoxyquinolin-8-yl)amino]propyl]guanidine.

Molecular Properties

Compound Namedihydroxy(oxo)azanium;2-[3-[(6-methoxyquinolin-8-yl)amino]propyl]guanidine
PubChem CID6331885
Molecular FormulaC14H21N6O4+
Molecular Weight337.36 g/mol
Exact Mass337.16
IUPAC Namedihydroxy(oxo)azanium;2-[3-[(6-methoxyquinolin-8-yl)amino]propyl]guanidine
SMILESCOc1cc(NCCCN=C(N)N)c2ncccc2c1.O=[N+](O)O
InChIInChI=1S/C14H19N5O.H2NO3/c1-20-11-8-10-4-2-5-18-13(10)12(9-11)17-6-3-7-19-14(15)16;2-1(3)4/h2,4-5,8-9,17H,3,6-7H2,1H3,(H4,15,16,19);(H2,2,3,4)/q;+1
InChIKeyTWFJYKIPWAQPCY-UHFFFAOYSA-N
XLogP0.86
TPSA159.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 50.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 dihydroxy(oxo)azanium;2-[3-[(6-methoxyquinolin-8-yl)amino]propyl]guanidine?
The IUPAC name of dihydroxy(oxo)azanium;2-[3-[(6-methoxyquinolin-8-yl)amino]propyl]guanidine (CID 6331885) is dihydroxy(oxo)azanium;2-[3-[(6-methoxyquinolin-8-yl)amino]propyl]guanidine.
What is the SMILES notation for dihydroxy(oxo)azanium;2-[3-[(6-methoxyquinolin-8-yl)amino]propyl]guanidine?
The canonical SMILES for dihydroxy(oxo)azanium;2-[3-[(6-methoxyquinolin-8-yl)amino]propyl]guanidine is COc1cc(NCCCN=C(N)N)c2ncccc2c1.O=[N+](O)O.
What is the InChIKey of dihydroxy(oxo)azanium;2-[3-[(6-methoxyquinolin-8-yl)amino]propyl]guanidine?
The InChIKey is TWFJYKIPWAQPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O.H2NO3/c1-20-11-8-10-4-2-5-18-13(10)12(9-11)17-6-3-7-19-14(15)16;2-1(3)4/h2,4-5,8-9,17H,3,6-7H2,1H3,(H4,15,16,19);(H2,2,3,4)/q;+1.
What are the key properties of dihydroxy(oxo)azanium;2-[3-[(6-methoxyquinolin-8-yl)amino]propyl]guanidine?
dihydroxy(oxo)azanium;2-[3-[(6-methoxyquinolin-8-yl)amino]propyl]guanidine has a molecular weight of 337.36 g/mol, XLogP of 0.86, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy(oxo)azanium;2-[3-[(6-methoxyquinolin-8-yl)amino]propyl]guanidine is sourced from PubChem (CID 6331885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).