tris(2-methylprop-2-enoylamino)-propylazanium

C15H25N4O3+ — CID 18188491

IUPACtris(2-methylprop-2-enoylamino)-propylazanium
SMILESC=C(C)C(=O)N[N+](CCC)(NC(=O)C(=C)C)NC(=O)C(=C)C
InChIInChI=1S/C15H24N4O3/c1-8-9-19(16-13(20)10(2)3,17-14(21)11(4)5)18-15(22)12(6)7/h2,4,6,8-9H2,1,3,5,7H3,(H2-,16,17,18,20,21,22)/p+1
InChIKeyXARZCHHEQCRCCP-UHFFFAOYSA-O
MW309.39 g/mol
LogP1.04
Rot. Bonds8

About tris(2-methylprop-2-enoylamino)-propylazanium

tris(2-methylprop-2-enoylamino)-propylazanium (PubChem CID 18188491) has the molecular formula C15H25N4O3+ and a molecular weight of 309.39 g/mol. Its IUPAC name is tris(2-methylprop-2-enoylamino)-propylazanium.

Molecular Properties

Compound Nametris(2-methylprop-2-enoylamino)-propylazanium
PubChem CID18188491
Molecular FormulaC15H25N4O3+
Molecular Weight309.39 g/mol
Exact Mass309.19
IUPAC Nametris(2-methylprop-2-enoylamino)-propylazanium
SMILESC=C(C)C(=O)N[N+](CCC)(NC(=O)C(=C)C)NC(=O)C(=C)C
InChIInChI=1S/C15H24N4O3/c1-8-9-19(16-13(20)10(2)3,17-14(21)11(4)5)18-15(22)12(6)7/h2,4,6,8-9H2,1,3,5,7H3,(H2-,16,17,18,20,21,22)/p+1
InChIKeyXARZCHHEQCRCCP-UHFFFAOYSA-O
XLogP1.04
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(2-methylprop-2-enoylamino)-propylazanium?
The IUPAC name of tris(2-methylprop-2-enoylamino)-propylazanium (CID 18188491) is tris(2-methylprop-2-enoylamino)-propylazanium.
What is the SMILES notation for tris(2-methylprop-2-enoylamino)-propylazanium?
The canonical SMILES for tris(2-methylprop-2-enoylamino)-propylazanium is C=C(C)C(=O)N[N+](CCC)(NC(=O)C(=C)C)NC(=O)C(=C)C.
What is the InChIKey of tris(2-methylprop-2-enoylamino)-propylazanium?
The InChIKey is XARZCHHEQCRCCP-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H24N4O3/c1-8-9-19(16-13(20)10(2)3,17-14(21)11(4)5)18-15(22)12(6)7/h2,4,6,8-9H2,1,3,5,7H3,(H2-,16,17,18,20,21,22)/p+1.
What are the key properties of tris(2-methylprop-2-enoylamino)-propylazanium?
tris(2-methylprop-2-enoylamino)-propylazanium has a molecular weight of 309.39 g/mol, XLogP of 1.04, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-methylprop-2-enoylamino)-propylazanium is sourced from PubChem (CID 18188491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).