dimethyl-[3-[(1-nitroacridin-9-yl)azaniumyl]propyl]azanium dichloride

C18H22Cl2N4O2 — CID 23015

IUPACdimethyl-[3-[(1-nitroacridin-9-yl)azaniumyl]propyl]azanium dichloride
SMILESC[NH+](C)CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12.[Cl-].[Cl-]
InChIInChI=1S/C18H20N4O2.2ClH/c1-21(2)12-6-11-19-18-13-7-3-4-8-14(13)20-15-9-5-10-16(17(15)18)22(23)24;;/h3-5,7-10H,6,11-12H2,1-2H3,(H,19,20);2*1H
InChIKeyXBHIADYHFGJGSK-UHFFFAOYSA-N
MW397.31 g/mol
LogP-4.97
Rot. Bonds6

About dimethyl-[3-[(1-nitroacridin-9-yl)azaniumyl]propyl]azanium dichloride

dimethyl-[3-[(1-nitroacridin-9-yl)azaniumyl]propyl]azanium dichloride (PubChem CID 23015) has the molecular formula C18H22Cl2N4O2 and a molecular weight of 397.31 g/mol. Its IUPAC name is dimethyl-[3-[(1-nitroacridin-9-yl)azaniumyl]propyl]azanium dichloride.

Molecular Properties

Compound Namedimethyl-[3-[(1-nitroacridin-9-yl)azaniumyl]propyl]azanium dichloride
PubChem CID23015
Molecular FormulaC18H22Cl2N4O2
Molecular Weight397.31 g/mol
Exact Mass396.11
IUPAC Namedimethyl-[3-[(1-nitroacridin-9-yl)azaniumyl]propyl]azanium dichloride
SMILESC[NH+](C)CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12.[Cl-].[Cl-]
InChIInChI=1S/C18H20N4O2.2ClH/c1-21(2)12-6-11-19-18-13-7-3-4-8-14(13)20-15-9-5-10-16(17(15)18)22(23)24;;/h3-5,7-10H,6,11-12H2,1-2H3,(H,19,20);2*1H
InChIKeyXBHIADYHFGJGSK-UHFFFAOYSA-N
XLogP-4.97
TPSA77.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 5-4.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-[(1-nitroacridin-9-yl)azaniumyl]propyl]azanium dichloride?
The IUPAC name of dimethyl-[3-[(1-nitroacridin-9-yl)azaniumyl]propyl]azanium dichloride (CID 23015) is dimethyl-[3-[(1-nitroacridin-9-yl)azaniumyl]propyl]azanium dichloride.
What is the SMILES notation for dimethyl-[3-[(1-nitroacridin-9-yl)azaniumyl]propyl]azanium dichloride?
The canonical SMILES for dimethyl-[3-[(1-nitroacridin-9-yl)azaniumyl]propyl]azanium dichloride is C[NH+](C)CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12.[Cl-].[Cl-].
What is the InChIKey of dimethyl-[3-[(1-nitroacridin-9-yl)azaniumyl]propyl]azanium dichloride?
The InChIKey is XBHIADYHFGJGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2.2ClH/c1-21(2)12-6-11-19-18-13-7-3-4-8-14(13)20-15-9-5-10-16(17(15)18)22(23)24;;/h3-5,7-10H,6,11-12H2,1-2H3,(H,19,20);2*1H.
What are the key properties of dimethyl-[3-[(1-nitroacridin-9-yl)azaniumyl]propyl]azanium dichloride?
dimethyl-[3-[(1-nitroacridin-9-yl)azaniumyl]propyl]azanium dichloride has a molecular weight of 397.31 g/mol, XLogP of -4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[(1-nitroacridin-9-yl)azaniumyl]propyl]azanium dichloride is sourced from PubChem (CID 23015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).