bis(1-carboxypropyl)-(2-hydroxyethyl)-octylazanium

C18H36NO5+ — CID 101279530

IUPACbis(1-carboxypropyl)-(2-hydroxyethyl)-octylazanium
SMILESCCCCCCCC[N+](CCO)(C(CC)C(=O)O)C(CC)C(=O)O
InChIInChI=1S/C18H35NO5/c1-4-7-8-9-10-11-12-19(13-14-20,15(5-2)17(21)22)16(6-3)18(23)24/h15-16,20H,4-14H2,1-3H3,(H-,21,22,23,24)/p+1
InChIKeyCOGZFWDFCBXLGR-UHFFFAOYSA-O
MW346.49 g/mol
LogP2.88
Rot. Bonds15

About bis(1-carboxypropyl)-(2-hydroxyethyl)-octylazanium

bis(1-carboxypropyl)-(2-hydroxyethyl)-octylazanium (PubChem CID 101279530) has the molecular formula C18H36NO5+ and a molecular weight of 346.49 g/mol. Its IUPAC name is bis(1-carboxypropyl)-(2-hydroxyethyl)-octylazanium.

Molecular Properties

Compound Namebis(1-carboxypropyl)-(2-hydroxyethyl)-octylazanium
PubChem CID101279530
Molecular FormulaC18H36NO5+
Molecular Weight346.49 g/mol
Exact Mass346.26
IUPAC Namebis(1-carboxypropyl)-(2-hydroxyethyl)-octylazanium
SMILESCCCCCCCC[N+](CCO)(C(CC)C(=O)O)C(CC)C(=O)O
InChIInChI=1S/C18H35NO5/c1-4-7-8-9-10-11-12-19(13-14-20,15(5-2)17(21)22)16(6-3)18(23)24/h15-16,20H,4-14H2,1-3H3,(H-,21,22,23,24)/p+1
InChIKeyCOGZFWDFCBXLGR-UHFFFAOYSA-O
XLogP2.88
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

calcium bis(2-[1-carboxypropyl-(2-hydroxyethyl)-oct-7-enylazaniumyl]butanoate)
CID 101281942
lithium 2-[1-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate
CID 101281934
sodium 2-[1-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate
CID 101281923
1-carboxypropyl-(2-hydroxyethyl)-bis[(Z)-2-hydroxyoct-2-enyl]azanium
CID 101276057
bis(1-carboxypropyl)-(hydroxymethyl)-[(E)-oct-6-enyl]azanium
CID 101281815
dodecyl-bis(2-hydroxyethyl)-octylazanium
CID 23220556
hexyl-(2-hydroxyethyl)-dipentylazanium iodide
CID 139955217
2-hydroxyethyl(trioctyl)azanium chloride
CID 19925949
decyl-tris(2-hydroxyethyl)azanium chloride
CID 14854094
tridodecyl(2-hydroxyethyl)azanium bromide
CID 19925944
tridodecyl(2-hydroxyethyl)azanium chloride
CID 19925946
tris(2-hydroxyethyl)-nonylazanium bromide
CID 175684736

Frequently Asked Questions

What is the IUPAC name of bis(1-carboxypropyl)-(2-hydroxyethyl)-octylazanium?
The IUPAC name of bis(1-carboxypropyl)-(2-hydroxyethyl)-octylazanium (CID 101279530) is bis(1-carboxypropyl)-(2-hydroxyethyl)-octylazanium.
What is the SMILES notation for bis(1-carboxypropyl)-(2-hydroxyethyl)-octylazanium?
The canonical SMILES for bis(1-carboxypropyl)-(2-hydroxyethyl)-octylazanium is CCCCCCCC[N+](CCO)(C(CC)C(=O)O)C(CC)C(=O)O.
What is the InChIKey of bis(1-carboxypropyl)-(2-hydroxyethyl)-octylazanium?
The InChIKey is COGZFWDFCBXLGR-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H35NO5/c1-4-7-8-9-10-11-12-19(13-14-20,15(5-2)17(21)22)16(6-3)18(23)24/h15-16,20H,4-14H2,1-3H3,(H-,21,22,23,24)/p+1.
What are the key properties of bis(1-carboxypropyl)-(2-hydroxyethyl)-octylazanium?
bis(1-carboxypropyl)-(2-hydroxyethyl)-octylazanium has a molecular weight of 346.49 g/mol, XLogP of 2.88, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-carboxypropyl)-(2-hydroxyethyl)-octylazanium is sourced from PubChem (CID 101279530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).