2-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-N-[3-(dimethylamino)propyl]-6-nitroquinoxaline-2,3-diamine

C22H22F6N6O2 — CID 155524716

IUPAC2-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-N-[3-(dimethylamino)propyl]-6-nitroquinoxaline-2,3-diamine
SMILESCN(C)CCCNc1nc2cc([N+](=O)[O-])ccc2nc1NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H22F6N6O2/c1-33(2)7-3-6-29-19-20(31-17-5-4-16(34(35)36)11-18(17)32-19)30-12-13-8-14(21(23,24)25)10-15(9-13)22(26,27)28/h4-5,8-11H,3,6-7,12H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyQNUISROSFPHTFD-UHFFFAOYSA-N
MW516.45 g/mol
LogP5.55
Rot. Bonds9

About 2-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-N-[3-(dimethylamino)propyl]-6-nitroquinoxaline-2,3-diamine

2-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-N-[3-(dimethylamino)propyl]-6-nitroquinoxaline-2,3-diamine (PubChem CID 155524716) has the molecular formula C22H22F6N6O2 and a molecular weight of 516.45 g/mol. Its IUPAC name is 2-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-N-[3-(dimethylamino)propyl]-6-nitroquinoxaline-2,3-diamine.

Molecular Properties

Compound Name2-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-N-[3-(dimethylamino)propyl]-6-nitroquinoxaline-2,3-diamine
PubChem CID155524716
Molecular FormulaC22H22F6N6O2
Molecular Weight516.45 g/mol
Exact Mass516.17
IUPAC Name2-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-N-[3-(dimethylamino)propyl]-6-nitroquinoxaline-2,3-diamine
SMILESCN(C)CCCNc1nc2cc([N+](=O)[O-])ccc2nc1NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H22F6N6O2/c1-33(2)7-3-6-29-19-20(31-17-5-4-16(34(35)36)11-18(17)32-19)30-12-13-8-14(21(23,24)25)10-15(9-13)22(26,27)28/h4-5,8-11H,3,6-7,12H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyQNUISROSFPHTFD-UHFFFAOYSA-N
XLogP5.55
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.45
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-N-[3-(dimethylamino)propyl]-6-nitroquinoxaline-2,3-diamine?
The IUPAC name of 2-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-N-[3-(dimethylamino)propyl]-6-nitroquinoxaline-2,3-diamine (CID 155524716) is 2-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-N-[3-(dimethylamino)propyl]-6-nitroquinoxaline-2,3-diamine.
What is the SMILES notation for 2-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-N-[3-(dimethylamino)propyl]-6-nitroquinoxaline-2,3-diamine?
The canonical SMILES for 2-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-N-[3-(dimethylamino)propyl]-6-nitroquinoxaline-2,3-diamine is CN(C)CCCNc1nc2cc([N+](=O)[O-])ccc2nc1NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-N-[3-(dimethylamino)propyl]-6-nitroquinoxaline-2,3-diamine?
The InChIKey is QNUISROSFPHTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6N6O2/c1-33(2)7-3-6-29-19-20(31-17-5-4-16(34(35)36)11-18(17)32-19)30-12-13-8-14(21(23,24)25)10-15(9-13)22(26,27)28/h4-5,8-11H,3,6-7,12H2,1-2H3,(H,29,32)(H,30,31).
What are the key properties of 2-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-N-[3-(dimethylamino)propyl]-6-nitroquinoxaline-2,3-diamine?
2-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-N-[3-(dimethylamino)propyl]-6-nitroquinoxaline-2,3-diamine has a molecular weight of 516.45 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-N-[3-(dimethylamino)propyl]-6-nitroquinoxaline-2,3-diamine is sourced from PubChem (CID 155524716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).