2-[bis(2-hydroxyethyl)-(2-octoxyethyl)azaniumyl]propanoate

C17H35NO5 — CID 177422876

IUPAC2-[bis(2-hydroxyethyl)-(2-octoxyethyl)azaniumyl]propanoate
SMILESCCCCCCCCOCC[N+](CCO)(CCO)C(C)C(=O)[O-]
InChIInChI=1S/C17H35NO5/c1-3-4-5-6-7-8-14-23-15-11-18(9-12-19,10-13-20)16(2)17(21)22/h16,19-20H,3-15H2,1-2H3
InChIKeyCPVMWKYNVQRNCP-UHFFFAOYSA-N
MW333.47 g/mol
LogP0.30
Rot. Bonds16

About 2-[bis(2-hydroxyethyl)-(2-octoxyethyl)azaniumyl]propanoate

2-[bis(2-hydroxyethyl)-(2-octoxyethyl)azaniumyl]propanoate (PubChem CID 177422876) has the molecular formula C17H35NO5 and a molecular weight of 333.47 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)-(2-octoxyethyl)azaniumyl]propanoate.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)-(2-octoxyethyl)azaniumyl]propanoate
PubChem CID177422876
Molecular FormulaC17H35NO5
Molecular Weight333.47 g/mol
Exact Mass333.25
IUPAC Name2-[bis(2-hydroxyethyl)-(2-octoxyethyl)azaniumyl]propanoate
SMILESCCCCCCCCOCC[N+](CCO)(CCO)C(C)C(=O)[O-]
InChIInChI=1S/C17H35NO5/c1-3-4-5-6-7-8-14-23-15-11-18(9-12-19,10-13-20)16(2)17(21)22/h16,19-20H,3-15H2,1-2H3
InChIKeyCPVMWKYNVQRNCP-UHFFFAOYSA-N
XLogP0.30
TPSA89.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

bis(2-hydroxyethyl)-bis(2-tetradecoxyethyl)azanium
CID 101163800
bis(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium
CID 101163799
disodium;1-octadecoxyoctadecane;carbonate
CID 175470483
2-dodecoxyethyl-bis(2-hydroxyethyl)-methylazanium
CID 139716436
sodium;1-decoxydecane;acetate
CID 154928791
acetic acid;1-hexoxyhexane;propane-1,2-diol
CID 87173314
ethane-1,2-diol;1-pentoxyheptane
CID 175114778
2-[2-hydroxyethyl-bis[(Z)-2-hydroxyoct-2-enyl]azaniumyl]propanoate
CID 177442494
disodium;dioxido(oxo)silane;2-dodecoxyethanol
CID 174887160
2-[dimethyl-[2-[2-[2-(2-tetradecoxyethoxy)ethoxy]ethoxy]ethyl]azaniumyl]acetate
CID 177398326
9-nonoxynonan-1-ol
CID 57318642
5-octoxypentan-1-ol
CID 22407981

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)-(2-octoxyethyl)azaniumyl]propanoate?
The IUPAC name of 2-[bis(2-hydroxyethyl)-(2-octoxyethyl)azaniumyl]propanoate (CID 177422876) is 2-[bis(2-hydroxyethyl)-(2-octoxyethyl)azaniumyl]propanoate.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)-(2-octoxyethyl)azaniumyl]propanoate?
The canonical SMILES for 2-[bis(2-hydroxyethyl)-(2-octoxyethyl)azaniumyl]propanoate is CCCCCCCCOCC[N+](CCO)(CCO)C(C)C(=O)[O-].
What is the InChIKey of 2-[bis(2-hydroxyethyl)-(2-octoxyethyl)azaniumyl]propanoate?
The InChIKey is CPVMWKYNVQRNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO5/c1-3-4-5-6-7-8-14-23-15-11-18(9-12-19,10-13-20)16(2)17(21)22/h16,19-20H,3-15H2,1-2H3.
What are the key properties of 2-[bis(2-hydroxyethyl)-(2-octoxyethyl)azaniumyl]propanoate?
2-[bis(2-hydroxyethyl)-(2-octoxyethyl)azaniumyl]propanoate has a molecular weight of 333.47 g/mol, XLogP of 0.30, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)-(2-octoxyethyl)azaniumyl]propanoate is sourced from PubChem (CID 177422876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).