bis(2-hydroxyethyl)-(2-hydroxy-3-octoxypropyl)-methylazanium

C16H36NO4+ — CID 14415758

IUPACbis(2-hydroxyethyl)-(2-hydroxy-3-octoxypropyl)-methylazanium
SMILESCCCCCCCCOCC(O)C[N+](C)(CCO)CCO
InChIInChI=1S/C16H36NO4/c1-3-4-5-6-7-8-13-21-15-16(20)14-17(2,9-11-18)10-12-19/h16,18-20H,3-15H2,1-2H3/q+1
InChIKeyQGPVUDVUQJTALV-UHFFFAOYSA-N
MW306.47 g/mol
LogP1.16
Rot. Bonds15

About bis(2-hydroxyethyl)-(2-hydroxy-3-octoxypropyl)-methylazanium

bis(2-hydroxyethyl)-(2-hydroxy-3-octoxypropyl)-methylazanium (PubChem CID 14415758) has the molecular formula C16H36NO4+ and a molecular weight of 306.47 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-(2-hydroxy-3-octoxypropyl)-methylazanium.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-(2-hydroxy-3-octoxypropyl)-methylazanium
PubChem CID14415758
Molecular FormulaC16H36NO4+
Molecular Weight306.47 g/mol
Exact Mass306.26
IUPAC Namebis(2-hydroxyethyl)-(2-hydroxy-3-octoxypropyl)-methylazanium
SMILESCCCCCCCCOCC(O)C[N+](C)(CCO)CCO
InChIInChI=1S/C16H36NO4/c1-3-4-5-6-7-8-13-21-15-16(20)14-17(2,9-11-18)10-12-19/h16,18-20H,3-15H2,1-2H3/q+1
InChIKeyQGPVUDVUQJTALV-UHFFFAOYSA-N
XLogP1.16
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 51.16
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 bis(2-hydroxyethyl)-(2-hydroxy-3-octoxypropyl)-methylazanium?
The IUPAC name of bis(2-hydroxyethyl)-(2-hydroxy-3-octoxypropyl)-methylazanium (CID 14415758) is bis(2-hydroxyethyl)-(2-hydroxy-3-octoxypropyl)-methylazanium.
What is the SMILES notation for bis(2-hydroxyethyl)-(2-hydroxy-3-octoxypropyl)-methylazanium?
The canonical SMILES for bis(2-hydroxyethyl)-(2-hydroxy-3-octoxypropyl)-methylazanium is CCCCCCCCOCC(O)C[N+](C)(CCO)CCO.
What is the InChIKey of bis(2-hydroxyethyl)-(2-hydroxy-3-octoxypropyl)-methylazanium?
The InChIKey is QGPVUDVUQJTALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36NO4/c1-3-4-5-6-7-8-13-21-15-16(20)14-17(2,9-11-18)10-12-19/h16,18-20H,3-15H2,1-2H3/q+1.
What are the key properties of bis(2-hydroxyethyl)-(2-hydroxy-3-octoxypropyl)-methylazanium?
bis(2-hydroxyethyl)-(2-hydroxy-3-octoxypropyl)-methylazanium has a molecular weight of 306.47 g/mol, XLogP of 1.16, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-(2-hydroxy-3-octoxypropyl)-methylazanium is sourced from PubChem (CID 14415758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).