bis(2-carboxypropyl)-(hydroxymethyl)-octylazanium

C17H34NO5+ — CID 101279520

IUPACbis(2-carboxypropyl)-(hydroxymethyl)-octylazanium
SMILESCCCCCCCC[N+](CO)(CC(C)C(=O)O)CC(C)C(=O)O
InChIInChI=1S/C17H33NO5/c1-4-5-6-7-8-9-10-18(13-19,11-14(2)16(20)21)12-15(3)17(22)23/h14-15,19H,4-13H2,1-3H3,(H-,20,21,22,23)/p+1
InChIKeyCUBQCQXSJMGNJE-UHFFFAOYSA-O
MW332.46 g/mol
LogP2.55
Rot. Bonds14

About bis(2-carboxypropyl)-(hydroxymethyl)-octylazanium

bis(2-carboxypropyl)-(hydroxymethyl)-octylazanium (PubChem CID 101279520) has the molecular formula C17H34NO5+ and a molecular weight of 332.46 g/mol. Its IUPAC name is bis(2-carboxypropyl)-(hydroxymethyl)-octylazanium.

Molecular Properties

Compound Namebis(2-carboxypropyl)-(hydroxymethyl)-octylazanium
PubChem CID101279520
Molecular FormulaC17H34NO5+
Molecular Weight332.46 g/mol
Exact Mass332.24
IUPAC Namebis(2-carboxypropyl)-(hydroxymethyl)-octylazanium
SMILESCCCCCCCC[N+](CO)(CC(C)C(=O)O)CC(C)C(=O)O
InChIInChI=1S/C17H33NO5/c1-4-5-6-7-8-9-10-18(13-19,11-14(2)16(20)21)12-15(3)17(22)23/h14-15,19H,4-13H2,1-3H3,(H-,20,21,22,23)/p+1
InChIKeyCUBQCQXSJMGNJE-UHFFFAOYSA-O
XLogP2.55
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

calcium bis(3-[2-carboxypropyl-(hydroxymethyl)-octylazaniumyl]-2-methylpropanoate)
CID 101279524
3-[bis(2-carboxypropyl)-[(E)-icos-9-enyl]azaniumyl]-2-methylpropanoate
CID 177443934
3-[bis(2-carboxypropyl)-[(E)-octadec-11-enyl]azaniumyl]-2-methylpropanoate
CID 177443645
3-[bis(2-carboxypropyl)-[(E)-tetradec-5-enyl]azaniumyl]-2-methylpropanoate
CID 177437208
lithium 3-[2-carboxypropyl-(hydroxymethyl)-oct-7-enylazaniumyl]-2-methylpropanoate
CID 101281872
potassium 3-[2-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate
CID 101281855
4-[bis(3-carboxybutyl)-undecylazaniumyl]-2-methylbutanoate
CID 177467952
heptane;2-methylheptadecanoic acid
CID 175511035
butyl-hexyl-(hydroxymethyl)-pentylazanium
CID 139955720
tridodecyl(hydroxymethyl)azanium tetrafluoroborate
CID 141323038
2-methyloctanoic acid chloride
CID 86745562
2,3-dihydroxybutanedioic acid;octadecyl(tripropyl)azanium
CID 90034253

Frequently Asked Questions

What is the IUPAC name of bis(2-carboxypropyl)-(hydroxymethyl)-octylazanium?
The IUPAC name of bis(2-carboxypropyl)-(hydroxymethyl)-octylazanium (CID 101279520) is bis(2-carboxypropyl)-(hydroxymethyl)-octylazanium.
What is the SMILES notation for bis(2-carboxypropyl)-(hydroxymethyl)-octylazanium?
The canonical SMILES for bis(2-carboxypropyl)-(hydroxymethyl)-octylazanium is CCCCCCCC[N+](CO)(CC(C)C(=O)O)CC(C)C(=O)O.
What is the InChIKey of bis(2-carboxypropyl)-(hydroxymethyl)-octylazanium?
The InChIKey is CUBQCQXSJMGNJE-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H33NO5/c1-4-5-6-7-8-9-10-18(13-19,11-14(2)16(20)21)12-15(3)17(22)23/h14-15,19H,4-13H2,1-3H3,(H-,20,21,22,23)/p+1.
What are the key properties of bis(2-carboxypropyl)-(hydroxymethyl)-octylazanium?
bis(2-carboxypropyl)-(hydroxymethyl)-octylazanium has a molecular weight of 332.46 g/mol, XLogP of 2.55, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-carboxypropyl)-(hydroxymethyl)-octylazanium is sourced from PubChem (CID 101279520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).