(3,5-dichlorophenyl)methyl-ethyl-[(4-nitrophenyl)methyl]azanium

C16H17Cl2N2O2+ — CID 173051919

IUPAC(3,5-dichlorophenyl)methyl-ethyl-[(4-nitrophenyl)methyl]azanium
SMILESCC[NH+](Cc1ccc([N+](=O)[O-])cc1)Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H16Cl2N2O2/c1-2-19(11-13-7-14(17)9-15(18)8-13)10-12-3-5-16(6-4-12)20(21)22/h3-9H,2,10-11H2,1H3/p+1
InChIKeyAAWXXMUGLOQWBK-UHFFFAOYSA-O
MW340.23 g/mol
LogP3.51
Rot. Bonds6

About (3,5-dichlorophenyl)methyl-ethyl-[(4-nitrophenyl)methyl]azanium

(3,5-dichlorophenyl)methyl-ethyl-[(4-nitrophenyl)methyl]azanium (PubChem CID 173051919) has the molecular formula C16H17Cl2N2O2+ and a molecular weight of 340.23 g/mol. Its IUPAC name is (3,5-dichlorophenyl)methyl-ethyl-[(4-nitrophenyl)methyl]azanium.

Molecular Properties

Compound Name(3,5-dichlorophenyl)methyl-ethyl-[(4-nitrophenyl)methyl]azanium
PubChem CID173051919
Molecular FormulaC16H17Cl2N2O2+
Molecular Weight340.23 g/mol
Exact Mass339.07
IUPAC Name(3,5-dichlorophenyl)methyl-ethyl-[(4-nitrophenyl)methyl]azanium
SMILESCC[NH+](Cc1ccc([N+](=O)[O-])cc1)Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H16Cl2N2O2/c1-2-19(11-13-7-14(17)9-15(18)8-13)10-12-3-5-16(6-4-12)20(21)22/h3-9H,2,10-11H2,1H3/p+1
InChIKeyAAWXXMUGLOQWBK-UHFFFAOYSA-O
XLogP3.51
TPSA47.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (3,5-dichlorophenyl)methyl-ethyl-[(4-nitrophenyl)methyl]azanium?
The IUPAC name of (3,5-dichlorophenyl)methyl-ethyl-[(4-nitrophenyl)methyl]azanium (CID 173051919) is (3,5-dichlorophenyl)methyl-ethyl-[(4-nitrophenyl)methyl]azanium.
What is the SMILES notation for (3,5-dichlorophenyl)methyl-ethyl-[(4-nitrophenyl)methyl]azanium?
The canonical SMILES for (3,5-dichlorophenyl)methyl-ethyl-[(4-nitrophenyl)methyl]azanium is CC[NH+](Cc1ccc([N+](=O)[O-])cc1)Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of (3,5-dichlorophenyl)methyl-ethyl-[(4-nitrophenyl)methyl]azanium?
The InChIKey is AAWXXMUGLOQWBK-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16Cl2N2O2/c1-2-19(11-13-7-14(17)9-15(18)8-13)10-12-3-5-16(6-4-12)20(21)22/h3-9H,2,10-11H2,1H3/p+1.
What are the key properties of (3,5-dichlorophenyl)methyl-ethyl-[(4-nitrophenyl)methyl]azanium?
(3,5-dichlorophenyl)methyl-ethyl-[(4-nitrophenyl)methyl]azanium has a molecular weight of 340.23 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)methyl-ethyl-[(4-nitrophenyl)methyl]azanium is sourced from PubChem (CID 173051919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).