N,N-dimethyl-3-[(5-nitroquinolin-4-yl)amino]propan-1-amine oxide;chloride;hydrochloride

C14H19Cl2N4O3- — CID 54608931

IUPACN,N-dimethyl-3-[(5-nitroquinolin-4-yl)amino]propan-1-amine oxide;chloride;hydrochloride
SMILESC[N+](C)([O-])CCCNc1ccnc2cccc([N+](=O)[O-])c12.Cl.[Cl-]
InChIInChI=1S/C14H18N4O3.2ClH/c1-18(2,21)10-4-8-15-12-7-9-16-11-5-3-6-13(14(11)12)17(19)20;;/h3,5-7,9H,4,8,10H2,1-2H3,(H,15,16);2*1H/p-1
InChIKeyQVCHPUXZYKVCQG-UHFFFAOYSA-M
MW362.24 g/mol
LogP-0.05
Rot. Bonds6

About N,N-dimethyl-3-[(5-nitroquinolin-4-yl)amino]propan-1-amine oxide;chloride;hydrochloride

N,N-dimethyl-3-[(5-nitroquinolin-4-yl)amino]propan-1-amine oxide;chloride;hydrochloride (PubChem CID 54608931) has the molecular formula C14H19Cl2N4O3- and a molecular weight of 362.24 g/mol. Its IUPAC name is N,N-dimethyl-3-[(5-nitroquinolin-4-yl)amino]propan-1-amine oxide;chloride;hydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-3-[(5-nitroquinolin-4-yl)amino]propan-1-amine oxide;chloride;hydrochloride
PubChem CID54608931
Molecular FormulaC14H19Cl2N4O3-
Molecular Weight362.24 g/mol
Exact Mass361.08
IUPAC NameN,N-dimethyl-3-[(5-nitroquinolin-4-yl)amino]propan-1-amine oxide;chloride;hydrochloride
SMILESC[N+](C)([O-])CCCNc1ccnc2cccc([N+](=O)[O-])c12.Cl.[Cl-]
InChIInChI=1S/C14H18N4O3.2ClH/c1-18(2,21)10-4-8-15-12-7-9-16-11-5-3-6-13(14(11)12)17(19)20;;/h3,5-7,9H,4,8,10H2,1-2H3,(H,15,16);2*1H/p-1
InChIKeyQVCHPUXZYKVCQG-UHFFFAOYSA-M
XLogP-0.05
TPSA91.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.24
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-3-[(8-methyl-5-nitroquinolin-4-yl)amino]propan-1-amine oxide
CID 6711800
N-methylmethanamine;5-nitro-N-propylquinolin-4-amine
CID 69400759
4-chloro-5-nitroquinoline
CID 12582845
5-nitroquinolin-4-amine
CID 53439998
4-N-[3-(dimethylamino)propyl]-8-N-methyl-5-nitroquinoline-4,8-diamine;hydrochloride
CID 5388836
4-[(8-nitroquinolin-4-yl)amino]butan-1-ol
CID 106842695
N-ethyl-5-nitroquinoline-4-carboxamide
CID 22083866
4-[(8-nitroquinolin-4-yl)amino]butanoic acid
CID 83060998
trimethyl-[2-(2-nitroanilino)ethyl]azanium
CID 18993728
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066
5-nitro-4-pyridin-3-ylquinoline
CID 175692098

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[(5-nitroquinolin-4-yl)amino]propan-1-amine oxide;chloride;hydrochloride?
The IUPAC name of N,N-dimethyl-3-[(5-nitroquinolin-4-yl)amino]propan-1-amine oxide;chloride;hydrochloride (CID 54608931) is N,N-dimethyl-3-[(5-nitroquinolin-4-yl)amino]propan-1-amine oxide;chloride;hydrochloride.
What is the SMILES notation for N,N-dimethyl-3-[(5-nitroquinolin-4-yl)amino]propan-1-amine oxide;chloride;hydrochloride?
The canonical SMILES for N,N-dimethyl-3-[(5-nitroquinolin-4-yl)amino]propan-1-amine oxide;chloride;hydrochloride is C[N+](C)([O-])CCCNc1ccnc2cccc([N+](=O)[O-])c12.Cl.[Cl-].
What is the InChIKey of N,N-dimethyl-3-[(5-nitroquinolin-4-yl)amino]propan-1-amine oxide;chloride;hydrochloride?
The InChIKey is QVCHPUXZYKVCQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18N4O3.2ClH/c1-18(2,21)10-4-8-15-12-7-9-16-11-5-3-6-13(14(11)12)17(19)20;;/h3,5-7,9H,4,8,10H2,1-2H3,(H,15,16);2*1H/p-1.
What are the key properties of N,N-dimethyl-3-[(5-nitroquinolin-4-yl)amino]propan-1-amine oxide;chloride;hydrochloride?
N,N-dimethyl-3-[(5-nitroquinolin-4-yl)amino]propan-1-amine oxide;chloride;hydrochloride has a molecular weight of 362.24 g/mol, XLogP of -0.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[(5-nitroquinolin-4-yl)amino]propan-1-amine oxide;chloride;hydrochloride is sourced from PubChem (CID 54608931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).