N-[(3-nitrophenyl)methyl]-1-[4-[[(3-nitrophenyl)methylamino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid

C24H29F3N4O6 — CID 44535746

IUPACN-[(3-nitrophenyl)methyl]-1-[4-[[(3-nitrophenyl)methylamino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=[N+]([O-])c1cccc(CNCC2CCC(CNCc3cccc([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C22H28N4O4.C2HF3O2/c27-25(28)21-5-1-3-19(11-21)15-23-13-17-7-9-18(10-8-17)14-24-16-20-4-2-6-22(12-20)26(29)30;3-2(4,5)1(6)7/h1-6,11-12,17-18,23-24H,7-10,13-16H2;(H,6,7)
InChIKeyYVBZWIBJYXLNQY-UHFFFAOYSA-N
MW526.51 g/mol
LogP4.82
Rot. Bonds10

About N-[(3-nitrophenyl)methyl]-1-[4-[[(3-nitrophenyl)methylamino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid

N-[(3-nitrophenyl)methyl]-1-[4-[[(3-nitrophenyl)methylamino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44535746) has the molecular formula C24H29F3N4O6 and a molecular weight of 526.51 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]-1-[4-[[(3-nitrophenyl)methylamino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]-1-[4-[[(3-nitrophenyl)methylamino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID44535746
Molecular FormulaC24H29F3N4O6
Molecular Weight526.51 g/mol
Exact Mass526.20
IUPAC NameN-[(3-nitrophenyl)methyl]-1-[4-[[(3-nitrophenyl)methylamino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=[N+]([O-])c1cccc(CNCC2CCC(CNCc3cccc([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C22H28N4O4.C2HF3O2/c27-25(28)21-5-1-3-19(11-21)15-23-13-17-7-9-18(10-8-17)14-24-16-20-4-2-6-22(12-20)26(29)30;3-2(4,5)1(6)7/h1-6,11-12,17-18,23-24H,7-10,13-16H2;(H,6,7)
InChIKeyYVBZWIBJYXLNQY-UHFFFAOYSA-N
XLogP4.82
TPSA147.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.51
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 N-[(3-nitrophenyl)methyl]-1-[4-[[(3-nitrophenyl)methylamino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3-nitrophenyl)methyl]-1-[4-[[(3-nitrophenyl)methylamino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid (CID 44535746) is N-[(3-nitrophenyl)methyl]-1-[4-[[(3-nitrophenyl)methylamino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]-1-[4-[[(3-nitrophenyl)methylamino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3-nitrophenyl)methyl]-1-[4-[[(3-nitrophenyl)methylamino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=[N+]([O-])c1cccc(CNCC2CCC(CNCc3cccc([N+](=O)[O-])c3)CC2)c1.
What is the InChIKey of N-[(3-nitrophenyl)methyl]-1-[4-[[(3-nitrophenyl)methylamino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is YVBZWIBJYXLNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4.C2HF3O2/c27-25(28)21-5-1-3-19(11-21)15-23-13-17-7-9-18(10-8-17)14-24-16-20-4-2-6-22(12-20)26(29)30;3-2(4,5)1(6)7/h1-6,11-12,17-18,23-24H,7-10,13-16H2;(H,6,7).
What are the key properties of N-[(3-nitrophenyl)methyl]-1-[4-[[(3-nitrophenyl)methylamino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid?
N-[(3-nitrophenyl)methyl]-1-[4-[[(3-nitrophenyl)methylamino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 526.51 g/mol, XLogP of 4.82, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]-1-[4-[[(3-nitrophenyl)methylamino]methyl]cyclohexyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).