(E)-2-(3-tert-butyl-2,4,6-trinitrophenyl)-N,N-dimethylethenamine

C14H18N4O6 — CID 58201775

IUPAC(E)-2-(3-tert-butyl-2,4,6-trinitrophenyl)-N,N-dimethylethenamine
SMILESCN(C)/C=C/c1c([N+](=O)[O-])cc([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O6/c1-14(2,3)12-11(17(21)22)8-10(16(19)20)9(6-7-15(4)5)13(12)18(23)24/h6-8H,1-5H3/b7-6+
InChIKeyVXUAFXJOIZACRJ-VOTSOKGWSA-N
MW338.32 g/mol
LogP3.24
Rot. Bonds5

About (E)-2-(3-tert-butyl-2,4,6-trinitrophenyl)-N,N-dimethylethenamine

(E)-2-(3-tert-butyl-2,4,6-trinitrophenyl)-N,N-dimethylethenamine (PubChem CID 58201775) has the molecular formula C14H18N4O6 and a molecular weight of 338.32 g/mol. Its IUPAC name is (E)-2-(3-tert-butyl-2,4,6-trinitrophenyl)-N,N-dimethylethenamine.

Molecular Properties

Compound Name(E)-2-(3-tert-butyl-2,4,6-trinitrophenyl)-N,N-dimethylethenamine
PubChem CID58201775
Molecular FormulaC14H18N4O6
Molecular Weight338.32 g/mol
Exact Mass338.12
IUPAC Name(E)-2-(3-tert-butyl-2,4,6-trinitrophenyl)-N,N-dimethylethenamine
SMILESCN(C)/C=C/c1c([N+](=O)[O-])cc([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O6/c1-14(2,3)12-11(17(21)22)8-10(16(19)20)9(6-7-15(4)5)13(12)18(23)24/h6-8H,1-5H3/b7-6+
InChIKeyVXUAFXJOIZACRJ-VOTSOKGWSA-N
XLogP3.24
TPSA132.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.24
H-Bond Donors ≤ 50
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 (E)-2-(3-tert-butyl-2,4,6-trinitrophenyl)-N,N-dimethylethenamine?
The IUPAC name of (E)-2-(3-tert-butyl-2,4,6-trinitrophenyl)-N,N-dimethylethenamine (CID 58201775) is (E)-2-(3-tert-butyl-2,4,6-trinitrophenyl)-N,N-dimethylethenamine.
What is the SMILES notation for (E)-2-(3-tert-butyl-2,4,6-trinitrophenyl)-N,N-dimethylethenamine?
The canonical SMILES for (E)-2-(3-tert-butyl-2,4,6-trinitrophenyl)-N,N-dimethylethenamine is CN(C)/C=C/c1c([N+](=O)[O-])cc([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of (E)-2-(3-tert-butyl-2,4,6-trinitrophenyl)-N,N-dimethylethenamine?
The InChIKey is VXUAFXJOIZACRJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H18N4O6/c1-14(2,3)12-11(17(21)22)8-10(16(19)20)9(6-7-15(4)5)13(12)18(23)24/h6-8H,1-5H3/b7-6+.
What are the key properties of (E)-2-(3-tert-butyl-2,4,6-trinitrophenyl)-N,N-dimethylethenamine?
(E)-2-(3-tert-butyl-2,4,6-trinitrophenyl)-N,N-dimethylethenamine has a molecular weight of 338.32 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-tert-butyl-2,4,6-trinitrophenyl)-N,N-dimethylethenamine is sourced from PubChem (CID 58201775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).