carboxymethyl-bis(hydroxymethyl)-[2-[(E)-oct-6-enoxy]ethyl]azanium

C14H28NO5+ — CID 101283290

IUPACcarboxymethyl-bis(hydroxymethyl)-[2-[(E)-oct-6-enoxy]ethyl]azanium
SMILESC/C=C/CCCCCOCC[N+](CO)(CO)CC(=O)O
InChIInChI=1S/C14H27NO5/c1-2-3-4-5-6-7-9-20-10-8-15(12-16,13-17)11-14(18)19/h2-3,16-17H,4-13H2,1H3/p+1/b3-2+
InChIKeyKHQMJAKOQVAEFQ-NSCUHMNNSA-O
MW290.38 g/mol
LogP0.94
Rot. Bonds13

About carboxymethyl-bis(hydroxymethyl)-[2-[(E)-oct-6-enoxy]ethyl]azanium

carboxymethyl-bis(hydroxymethyl)-[2-[(E)-oct-6-enoxy]ethyl]azanium (PubChem CID 101283290) has the molecular formula C14H28NO5+ and a molecular weight of 290.38 g/mol. Its IUPAC name is carboxymethyl-bis(hydroxymethyl)-[2-[(E)-oct-6-enoxy]ethyl]azanium.

Molecular Properties

Compound Namecarboxymethyl-bis(hydroxymethyl)-[2-[(E)-oct-6-enoxy]ethyl]azanium
PubChem CID101283290
Molecular FormulaC14H28NO5+
Molecular Weight290.38 g/mol
Exact Mass290.20
IUPAC Namecarboxymethyl-bis(hydroxymethyl)-[2-[(E)-oct-6-enoxy]ethyl]azanium
SMILESC/C=C/CCCCCOCC[N+](CO)(CO)CC(=O)O
InChIInChI=1S/C14H27NO5/c1-2-3-4-5-6-7-9-20-10-8-15(12-16,13-17)11-14(18)19/h2-3,16-17H,4-13H2,1H3/p+1/b3-2+
InChIKeyKHQMJAKOQVAEFQ-NSCUHMNNSA-O
XLogP0.94
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 50.94
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze carboxymethyl-bis(hydroxymethyl)-[2-[(E)-oct-6-enoxy]ethyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

carboxymethyl-bis(hydroxymethyl)-(2-octoxyethyl)azanium
CID 101283267
2-carboxyethyl-bis(hydroxymethyl)-(2-oct-7-enoxyethyl)azanium
CID 101283333
carboxymethyl-bis(2-hydroxyethyl)-[2-[(E)-oct-4-enoxy]ethyl]azanium
CID 101283302
2-carboxyethyl-bis(2-hydroxyethyl)-[2-[(E)-oct-5-enoxy]ethyl]azanium
CID 101283359
(E)-9-propoxynon-2-ene
CID 22172137
8-propoxyoct-2-ene
CID 91802339
2-[(6Z,9Z,12Z,15Z)-heptadeca-6,9,12,15-tetraenoxy]acetic acid
CID 11702257
2-carboxyethyl-bis(2-hydroxyethyl)-[2-[(E)-oct-4-enoxy]ethyl]azanium
CID 101283358
(E)-7-propoxyhept-2-ene
CID 173027066
8-ethoxyoct-2-ene
CID 91178347
tridec-11-enyl acetate
CID 537063
[(E)-tetradec-12-enyl] acetate
CID 5365773

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-bis(hydroxymethyl)-[2-[(E)-oct-6-enoxy]ethyl]azanium?
The IUPAC name of carboxymethyl-bis(hydroxymethyl)-[2-[(E)-oct-6-enoxy]ethyl]azanium (CID 101283290) is carboxymethyl-bis(hydroxymethyl)-[2-[(E)-oct-6-enoxy]ethyl]azanium.
What is the SMILES notation for carboxymethyl-bis(hydroxymethyl)-[2-[(E)-oct-6-enoxy]ethyl]azanium?
The canonical SMILES for carboxymethyl-bis(hydroxymethyl)-[2-[(E)-oct-6-enoxy]ethyl]azanium is C/C=C/CCCCCOCC[N+](CO)(CO)CC(=O)O.
What is the InChIKey of carboxymethyl-bis(hydroxymethyl)-[2-[(E)-oct-6-enoxy]ethyl]azanium?
The InChIKey is KHQMJAKOQVAEFQ-NSCUHMNNSA-O. The full InChI is InChI=1S/C14H27NO5/c1-2-3-4-5-6-7-9-20-10-8-15(12-16,13-17)11-14(18)19/h2-3,16-17H,4-13H2,1H3/p+1/b3-2+.
What are the key properties of carboxymethyl-bis(hydroxymethyl)-[2-[(E)-oct-6-enoxy]ethyl]azanium?
carboxymethyl-bis(hydroxymethyl)-[2-[(E)-oct-6-enoxy]ethyl]azanium has a molecular weight of 290.38 g/mol, XLogP of 0.94, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-bis(hydroxymethyl)-[2-[(E)-oct-6-enoxy]ethyl]azanium is sourced from PubChem (CID 101283290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).