2-carboxybutyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium

C23H44NO5+ — CID 101276093

IUPAC2-carboxybutyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium
SMILESC=CCCCCC(O)C[N+](CCO)(CC(O)CCCCC=C)CC(CC)C(=O)O
InChIInChI=1S/C23H43NO5/c1-4-7-9-11-13-21(26)18-24(15-16-25,17-20(6-3)23(28)29)19-22(27)14-12-10-8-5-2/h4-5,20-22,25-27H,1-2,6-19H2,3H3/p+1
InChIKeyKRFRTOMOVHZZLC-UHFFFAOYSA-O
MW414.61 g/mol
LogP3.12
Rot. Bonds20

About 2-carboxybutyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium

2-carboxybutyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium (PubChem CID 101276093) has the molecular formula C23H44NO5+ and a molecular weight of 414.61 g/mol. Its IUPAC name is 2-carboxybutyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium.

Molecular Properties

Compound Name2-carboxybutyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium
PubChem CID101276093
Molecular FormulaC23H44NO5+
Molecular Weight414.61 g/mol
Exact Mass414.32
IUPAC Name2-carboxybutyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium
SMILESC=CCCCCC(O)C[N+](CCO)(CC(O)CCCCC=C)CC(CC)C(=O)O
InChIInChI=1S/C23H43NO5/c1-4-7-9-11-13-21(26)18-24(15-16-25,17-20(6-3)23(28)29)19-22(27)14-12-10-8-5-2/h4-5,20-22,25-27H,1-2,6-19H2,3H3/p+1
InChIKeyKRFRTOMOVHZZLC-UHFFFAOYSA-O
XLogP3.12
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.61
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-carboxybutyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium?
The IUPAC name of 2-carboxybutyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium (CID 101276093) is 2-carboxybutyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium.
What is the SMILES notation for 2-carboxybutyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium?
The canonical SMILES for 2-carboxybutyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium is C=CCCCCC(O)C[N+](CCO)(CC(O)CCCCC=C)CC(CC)C(=O)O.
What is the InChIKey of 2-carboxybutyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium?
The InChIKey is KRFRTOMOVHZZLC-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H43NO5/c1-4-7-9-11-13-21(26)18-24(15-16-25,17-20(6-3)23(28)29)19-22(27)14-12-10-8-5-2/h4-5,20-22,25-27H,1-2,6-19H2,3H3/p+1.
What are the key properties of 2-carboxybutyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium?
2-carboxybutyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium has a molecular weight of 414.61 g/mol, XLogP of 3.12, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxybutyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium is sourced from PubChem (CID 101276093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).