N',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine;hydrochloride

C18H21ClN4O2 — CID 54607240

IUPACN',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine;hydrochloride
SMILESCN(C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12.Cl
InChIInChI=1S/C18H20N4O2.ClH/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);1H
InChIKeyBKBNOPIWNDASON-UHFFFAOYSA-N
MW360.85 g/mol
LogP4.08
Rot. Bonds6

About N',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine;hydrochloride

N',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine;hydrochloride (PubChem CID 54607240) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is N',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound NameN',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine;hydrochloride
PubChem CID54607240
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC NameN',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine;hydrochloride
SMILESCN(C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12.Cl
InChIInChI=1S/C18H20N4O2.ClH/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);1H
InChIKeyBKBNOPIWNDASON-UHFFFAOYSA-N
XLogP4.08
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine;hydrochloride?
The IUPAC name of N',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine;hydrochloride (CID 54607240) is N',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine;hydrochloride.
What is the SMILES notation for N',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine;hydrochloride?
The canonical SMILES for N',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine;hydrochloride is CN(C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12.Cl.
What is the InChIKey of N',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine;hydrochloride?
The InChIKey is BKBNOPIWNDASON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2.ClH/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);1H.
What are the key properties of N',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine;hydrochloride?
N',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine;hydrochloride has a molecular weight of 360.85 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 54607240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).