3-[3-[bis(2-hydroxyethyl)amino]propanoylamino]propyl-trimethylazanium

C13H30N3O3+ — CID 59513249

IUPAC3-[3-[bis(2-hydroxyethyl)amino]propanoylamino]propyl-trimethylazanium
SMILESC[N+](C)(C)CCCNC(=O)CCN(CCO)CCO
InChIInChI=1S/C13H29N3O3/c1-16(2,3)10-4-6-14-13(19)5-7-15(8-11-17)9-12-18/h17-18H,4-12H2,1-3H3/p+1
InChIKeyZWTVTAFVONNAMK-UHFFFAOYSA-O
MW276.40 g/mol
LogP-1.12
Rot. Bonds11

About 3-[3-[bis(2-hydroxyethyl)amino]propanoylamino]propyl-trimethylazanium

3-[3-[bis(2-hydroxyethyl)amino]propanoylamino]propyl-trimethylazanium (PubChem CID 59513249) has the molecular formula C13H30N3O3+ and a molecular weight of 276.40 g/mol. Its IUPAC name is 3-[3-[bis(2-hydroxyethyl)amino]propanoylamino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[3-[bis(2-hydroxyethyl)amino]propanoylamino]propyl-trimethylazanium
PubChem CID59513249
Molecular FormulaC13H30N3O3+
Molecular Weight276.40 g/mol
Exact Mass276.23
IUPAC Name3-[3-[bis(2-hydroxyethyl)amino]propanoylamino]propyl-trimethylazanium
SMILESC[N+](C)(C)CCCNC(=O)CCN(CCO)CCO
InChIInChI=1S/C13H29N3O3/c1-16(2,3)10-4-6-14-13(19)5-7-15(8-11-17)9-12-18/h17-18H,4-12H2,1-3H3/p+1
InChIKeyZWTVTAFVONNAMK-UHFFFAOYSA-O
XLogP-1.12
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 5-1.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[bis(2-hydroxyethyl)amino]propanoylamino]propyl-trimethylazanium?
The IUPAC name of 3-[3-[bis(2-hydroxyethyl)amino]propanoylamino]propyl-trimethylazanium (CID 59513249) is 3-[3-[bis(2-hydroxyethyl)amino]propanoylamino]propyl-trimethylazanium.
What is the SMILES notation for 3-[3-[bis(2-hydroxyethyl)amino]propanoylamino]propyl-trimethylazanium?
The canonical SMILES for 3-[3-[bis(2-hydroxyethyl)amino]propanoylamino]propyl-trimethylazanium is C[N+](C)(C)CCCNC(=O)CCN(CCO)CCO.
What is the InChIKey of 3-[3-[bis(2-hydroxyethyl)amino]propanoylamino]propyl-trimethylazanium?
The InChIKey is ZWTVTAFVONNAMK-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H29N3O3/c1-16(2,3)10-4-6-14-13(19)5-7-15(8-11-17)9-12-18/h17-18H,4-12H2,1-3H3/p+1.
What are the key properties of 3-[3-[bis(2-hydroxyethyl)amino]propanoylamino]propyl-trimethylazanium?
3-[3-[bis(2-hydroxyethyl)amino]propanoylamino]propyl-trimethylazanium has a molecular weight of 276.40 g/mol, XLogP of -1.12, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[bis(2-hydroxyethyl)amino]propanoylamino]propyl-trimethylazanium is sourced from PubChem (CID 59513249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).