1,1-dimethyl-4-(4-nitrophenyl)-1,4-diazepan-1-ium chloride

C13H20ClN3O2 — CID 69429847

IUPAC1,1-dimethyl-4-(4-nitrophenyl)-1,4-diazepan-1-ium chloride
SMILESC[N+]1(C)CCCN(c2ccc([N+](=O)[O-])cc2)CC1.[Cl-]
InChIInChI=1S/C13H20N3O2.ClH/c1-16(2)10-3-8-14(9-11-16)12-4-6-13(7-5-12)15(17)18;/h4-7H,3,8-11H2,1-2H3;1H/q+1;/p-1
InChIKeyXWOGPZHWKVGJBV-UHFFFAOYSA-M
MW285.77 g/mol
LogP-1.11
Rot. Bonds2

About 1,1-dimethyl-4-(4-nitrophenyl)-1,4-diazepan-1-ium chloride

1,1-dimethyl-4-(4-nitrophenyl)-1,4-diazepan-1-ium chloride (PubChem CID 69429847) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.77 g/mol. Its IUPAC name is 1,1-dimethyl-4-(4-nitrophenyl)-1,4-diazepan-1-ium chloride.

Molecular Properties

Compound Name1,1-dimethyl-4-(4-nitrophenyl)-1,4-diazepan-1-ium chloride
PubChem CID69429847
Molecular FormulaC13H20ClN3O2
Molecular Weight285.77 g/mol
Exact Mass285.12
IUPAC Name1,1-dimethyl-4-(4-nitrophenyl)-1,4-diazepan-1-ium chloride
SMILESC[N+]1(C)CCCN(c2ccc([N+](=O)[O-])cc2)CC1.[Cl-]
InChIInChI=1S/C13H20N3O2.ClH/c1-16(2)10-3-8-14(9-11-16)12-4-6-13(7-5-12)15(17)18;/h4-7H,3,8-11H2,1-2H3;1H/q+1;/p-1
InChIKeyXWOGPZHWKVGJBV-UHFFFAOYSA-M
XLogP-1.11
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 5-1.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

1-[4-(4-nitrophenyl)phenyl]piperidine
CID 22899688
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
[4-(azocan-1-yl)phenyl]-(4-nitrophenyl)diazene
CID 5152218
5-(4-nitrophenyl)-5-azaspiro[2.5]octane
CID 133480921
ethane;methanol;4-(4-nitrophenyl)morpholine
CID 177318557
(3R)-3-methyl-1-(4-nitrophenyl)piperidine
CID 7212381
1-methanidyl-4-(4-nitrophenyl)piperazin-1-ium
CID 20723203
1-(4-nitrophenyl)piperidin-4-amine
CID 12050747
1-(4-nitrophenyl)-4-propylazepane
CID 163444919
1-(6-methylpyridazin-3-yl)-4-(4-nitrophenyl)-1,4-diazepane
CID 133454249
1-methyl-4-(4-nitrophenyl)piperazine;4-(4-methylpiperazin-1-yl)aniline
CID 69123468
1-(4-methoxy-3,5-dimethylphenyl)-4-(4-nitrophenyl)piperazine
CID 19032451

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-4-(4-nitrophenyl)-1,4-diazepan-1-ium chloride?
The IUPAC name of 1,1-dimethyl-4-(4-nitrophenyl)-1,4-diazepan-1-ium chloride (CID 69429847) is 1,1-dimethyl-4-(4-nitrophenyl)-1,4-diazepan-1-ium chloride.
What is the SMILES notation for 1,1-dimethyl-4-(4-nitrophenyl)-1,4-diazepan-1-ium chloride?
The canonical SMILES for 1,1-dimethyl-4-(4-nitrophenyl)-1,4-diazepan-1-ium chloride is C[N+]1(C)CCCN(c2ccc([N+](=O)[O-])cc2)CC1.[Cl-].
What is the InChIKey of 1,1-dimethyl-4-(4-nitrophenyl)-1,4-diazepan-1-ium chloride?
The InChIKey is XWOGPZHWKVGJBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20N3O2.ClH/c1-16(2)10-3-8-14(9-11-16)12-4-6-13(7-5-12)15(17)18;/h4-7H,3,8-11H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1,1-dimethyl-4-(4-nitrophenyl)-1,4-diazepan-1-ium chloride?
1,1-dimethyl-4-(4-nitrophenyl)-1,4-diazepan-1-ium chloride has a molecular weight of 285.77 g/mol, XLogP of -1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-4-(4-nitrophenyl)-1,4-diazepan-1-ium chloride is sourced from PubChem (CID 69429847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).