carboxymethyl-bis(hydroxymethyl)-(2-octoxyethyl)azanium

C14H30NO5+ — CID 101283267

IUPACcarboxymethyl-bis(hydroxymethyl)-(2-octoxyethyl)azanium
SMILESCCCCCCCCOCC[N+](CO)(CO)CC(=O)O
InChIInChI=1S/C14H29NO5/c1-2-3-4-5-6-7-9-20-10-8-15(12-16,13-17)11-14(18)19/h16-17H,2-13H2,1H3/p+1
InChIKeyWWSKNGQSJGWXIS-UHFFFAOYSA-O
MW292.40 g/mol
LogP1.16
Rot. Bonds14

About carboxymethyl-bis(hydroxymethyl)-(2-octoxyethyl)azanium

carboxymethyl-bis(hydroxymethyl)-(2-octoxyethyl)azanium (PubChem CID 101283267) has the molecular formula C14H30NO5+ and a molecular weight of 292.40 g/mol. Its IUPAC name is carboxymethyl-bis(hydroxymethyl)-(2-octoxyethyl)azanium.

Molecular Properties

Compound Namecarboxymethyl-bis(hydroxymethyl)-(2-octoxyethyl)azanium
PubChem CID101283267
Molecular FormulaC14H30NO5+
Molecular Weight292.40 g/mol
Exact Mass292.21
IUPAC Namecarboxymethyl-bis(hydroxymethyl)-(2-octoxyethyl)azanium
SMILESCCCCCCCCOCC[N+](CO)(CO)CC(=O)O
InChIInChI=1S/C14H29NO5/c1-2-3-4-5-6-7-9-20-10-8-15(12-16,13-17)11-14(18)19/h16-17H,2-13H2,1H3/p+1
InChIKeyWWSKNGQSJGWXIS-UHFFFAOYSA-O
XLogP1.16
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

carboxymethyl-bis(hydroxymethyl)-[2-[(E)-oct-6-enoxy]ethyl]azanium
CID 101283290
bis(2-hydroxyethyl)-bis(2-tetradecoxyethyl)azanium
CID 101163800
bis(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium
CID 101163799
acetic acid;1-hexoxyhexane;propane-1,2-diol
CID 87173314
carboxymethyl-bis(2-hydroxyethyl)-[2-[(E)-oct-4-enoxy]ethyl]azanium
CID 101283302
15-pentoxypentadecanoic acid
CID 89280169
2-(2-octadecoxyethoxy)ethyl-tripropylazanium chloride
CID 88506808
1-dodecoxydodecane;ethane-1,2-diol;bis(2-sulfanylacetic acid)
CID 174769515
carboxymethyl-[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 102439976
2-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 58975663
3-(2-heptoxyethoxy)propanoic acid
CID 71368458
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 101104501

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-bis(hydroxymethyl)-(2-octoxyethyl)azanium?
The IUPAC name of carboxymethyl-bis(hydroxymethyl)-(2-octoxyethyl)azanium (CID 101283267) is carboxymethyl-bis(hydroxymethyl)-(2-octoxyethyl)azanium.
What is the SMILES notation for carboxymethyl-bis(hydroxymethyl)-(2-octoxyethyl)azanium?
The canonical SMILES for carboxymethyl-bis(hydroxymethyl)-(2-octoxyethyl)azanium is CCCCCCCCOCC[N+](CO)(CO)CC(=O)O.
What is the InChIKey of carboxymethyl-bis(hydroxymethyl)-(2-octoxyethyl)azanium?
The InChIKey is WWSKNGQSJGWXIS-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H29NO5/c1-2-3-4-5-6-7-9-20-10-8-15(12-16,13-17)11-14(18)19/h16-17H,2-13H2,1H3/p+1.
What are the key properties of carboxymethyl-bis(hydroxymethyl)-(2-octoxyethyl)azanium?
carboxymethyl-bis(hydroxymethyl)-(2-octoxyethyl)azanium has a molecular weight of 292.40 g/mol, XLogP of 1.16, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-bis(hydroxymethyl)-(2-octoxyethyl)azanium is sourced from PubChem (CID 101283267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).