hydroxymethyl-[2-hydroxy-3-[methylaminomethyl-[(3-oxobutanoylamino)methyl]amino]propyl]-dimethylazanium

C13H29N4O4+ — CID 20709167

IUPAChydroxymethyl-[2-hydroxy-3-[methylaminomethyl-[(3-oxobutanoylamino)methyl]amino]propyl]-dimethylazanium
SMILESCNCN(CNC(=O)CC(C)=O)CC(O)C[N+](C)(C)CO
InChIInChI=1S/C13H28N4O4/c1-11(19)5-13(21)15-9-16(8-14-2)6-12(20)7-17(3,4)10-18/h12,14,18,20H,5-10H2,1-4H3/p+1
InChIKeyRBAACRXQJLHPSU-UHFFFAOYSA-O
MW305.40 g/mol
LogP-2.09
Rot. Bonds11

About hydroxymethyl-[2-hydroxy-3-[methylaminomethyl-[(3-oxobutanoylamino)methyl]amino]propyl]-dimethylazanium

hydroxymethyl-[2-hydroxy-3-[methylaminomethyl-[(3-oxobutanoylamino)methyl]amino]propyl]-dimethylazanium (PubChem CID 20709167) has the molecular formula C13H29N4O4+ and a molecular weight of 305.40 g/mol. Its IUPAC name is hydroxymethyl-[2-hydroxy-3-[methylaminomethyl-[(3-oxobutanoylamino)methyl]amino]propyl]-dimethylazanium.

Molecular Properties

Compound Namehydroxymethyl-[2-hydroxy-3-[methylaminomethyl-[(3-oxobutanoylamino)methyl]amino]propyl]-dimethylazanium
PubChem CID20709167
Molecular FormulaC13H29N4O4+
Molecular Weight305.40 g/mol
Exact Mass305.22
IUPAC Namehydroxymethyl-[2-hydroxy-3-[methylaminomethyl-[(3-oxobutanoylamino)methyl]amino]propyl]-dimethylazanium
SMILESCNCN(CNC(=O)CC(C)=O)CC(O)C[N+](C)(C)CO
InChIInChI=1S/C13H28N4O4/c1-11(19)5-13(21)15-9-16(8-14-2)6-12(20)7-17(3,4)10-18/h12,14,18,20H,5-10H2,1-4H3/p+1
InChIKeyRBAACRXQJLHPSU-UHFFFAOYSA-O
XLogP-2.09
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 5-2.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydroxymethyl-[2-hydroxy-3-[methylaminomethyl-[(3-oxobutanoylamino)methyl]amino]propyl]-dimethylazanium?
The IUPAC name of hydroxymethyl-[2-hydroxy-3-[methylaminomethyl-[(3-oxobutanoylamino)methyl]amino]propyl]-dimethylazanium (CID 20709167) is hydroxymethyl-[2-hydroxy-3-[methylaminomethyl-[(3-oxobutanoylamino)methyl]amino]propyl]-dimethylazanium.
What is the SMILES notation for hydroxymethyl-[2-hydroxy-3-[methylaminomethyl-[(3-oxobutanoylamino)methyl]amino]propyl]-dimethylazanium?
The canonical SMILES for hydroxymethyl-[2-hydroxy-3-[methylaminomethyl-[(3-oxobutanoylamino)methyl]amino]propyl]-dimethylazanium is CNCN(CNC(=O)CC(C)=O)CC(O)C[N+](C)(C)CO.
What is the InChIKey of hydroxymethyl-[2-hydroxy-3-[methylaminomethyl-[(3-oxobutanoylamino)methyl]amino]propyl]-dimethylazanium?
The InChIKey is RBAACRXQJLHPSU-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H28N4O4/c1-11(19)5-13(21)15-9-16(8-14-2)6-12(20)7-17(3,4)10-18/h12,14,18,20H,5-10H2,1-4H3/p+1.
What are the key properties of hydroxymethyl-[2-hydroxy-3-[methylaminomethyl-[(3-oxobutanoylamino)methyl]amino]propyl]-dimethylazanium?
hydroxymethyl-[2-hydroxy-3-[methylaminomethyl-[(3-oxobutanoylamino)methyl]amino]propyl]-dimethylazanium has a molecular weight of 305.40 g/mol, XLogP of -2.09, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl-[2-hydroxy-3-[methylaminomethyl-[(3-oxobutanoylamino)methyl]amino]propyl]-dimethylazanium is sourced from PubChem (CID 20709167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).