2-N,2-N-dibenzyl-3-nitroquinoline-2,4-diamine;hydrochloride

C23H21ClN4O2 — CID 140982169

IUPAC2-N,2-N-dibenzyl-3-nitroquinoline-2,4-diamine;hydrochloride
SMILESCl.Nc1c([N+](=O)[O-])c(N(Cc2ccccc2)Cc2ccccc2)nc2ccccc12
InChIInChI=1S/C23H20N4O2.ClH/c24-21-19-13-7-8-14-20(19)25-23(22(21)27(28)29)26(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18;/h1-14H,15-16H2,(H2,24,25);1H
InChIKeyDSYDNDIXUDMIIN-UHFFFAOYSA-N
MW420.90 g/mol
LogP5.35
Rot. Bonds6

About 2-N,2-N-dibenzyl-3-nitroquinoline-2,4-diamine;hydrochloride

2-N,2-N-dibenzyl-3-nitroquinoline-2,4-diamine;hydrochloride (PubChem CID 140982169) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is 2-N,2-N-dibenzyl-3-nitroquinoline-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name2-N,2-N-dibenzyl-3-nitroquinoline-2,4-diamine;hydrochloride
PubChem CID140982169
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC Name2-N,2-N-dibenzyl-3-nitroquinoline-2,4-diamine;hydrochloride
SMILESCl.Nc1c([N+](=O)[O-])c(N(Cc2ccccc2)Cc2ccccc2)nc2ccccc12
InChIInChI=1S/C23H20N4O2.ClH/c24-21-19-13-7-8-14-20(19)25-23(22(21)27(28)29)26(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18;/h1-14H,15-16H2,(H2,24,25);1H
InChIKeyDSYDNDIXUDMIIN-UHFFFAOYSA-N
XLogP5.35
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.90
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 2-N,2-N-dibenzyl-3-nitroquinoline-2,4-diamine;hydrochloride?
The IUPAC name of 2-N,2-N-dibenzyl-3-nitroquinoline-2,4-diamine;hydrochloride (CID 140982169) is 2-N,2-N-dibenzyl-3-nitroquinoline-2,4-diamine;hydrochloride.
What is the SMILES notation for 2-N,2-N-dibenzyl-3-nitroquinoline-2,4-diamine;hydrochloride?
The canonical SMILES for 2-N,2-N-dibenzyl-3-nitroquinoline-2,4-diamine;hydrochloride is Cl.Nc1c([N+](=O)[O-])c(N(Cc2ccccc2)Cc2ccccc2)nc2ccccc12.
What is the InChIKey of 2-N,2-N-dibenzyl-3-nitroquinoline-2,4-diamine;hydrochloride?
The InChIKey is DSYDNDIXUDMIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2.ClH/c24-21-19-13-7-8-14-20(19)25-23(22(21)27(28)29)26(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18;/h1-14H,15-16H2,(H2,24,25);1H.
What are the key properties of 2-N,2-N-dibenzyl-3-nitroquinoline-2,4-diamine;hydrochloride?
2-N,2-N-dibenzyl-3-nitroquinoline-2,4-diamine;hydrochloride has a molecular weight of 420.90 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dibenzyl-3-nitroquinoline-2,4-diamine;hydrochloride is sourced from PubChem (CID 140982169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).