2-carboxypropyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium

C22H42NO5+ — CID 101276069

IUPAC2-carboxypropyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium
SMILESC/C=C/CCCC(O)C[N+](CCO)(CC(O)CCC/C=C/C)CC(C)C(=O)O
InChIInChI=1S/C22H41NO5/c1-4-6-8-10-12-20(25)17-23(14-15-24,16-19(3)22(27)28)18-21(26)13-11-9-7-5-2/h4-7,19-21,24-26H,8-18H2,1-3H3/p+1/b6-4+,7-5+
InChIKeyAPUVYSZRBYMLHV-YDFGWWAZSA-O
MW400.58 g/mol
LogP2.73
Rot. Bonds17

About 2-carboxypropyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium

2-carboxypropyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium (PubChem CID 101276069) has the molecular formula C22H42NO5+ and a molecular weight of 400.58 g/mol. Its IUPAC name is 2-carboxypropyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium.

Molecular Properties

Compound Name2-carboxypropyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium
PubChem CID101276069
Molecular FormulaC22H42NO5+
Molecular Weight400.58 g/mol
Exact Mass400.31
IUPAC Name2-carboxypropyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium
SMILESC/C=C/CCCC(O)C[N+](CCO)(CC(O)CCC/C=C/C)CC(C)C(=O)O
InChIInChI=1S/C22H41NO5/c1-4-6-8-10-12-20(25)17-23(14-15-24,16-19(3)22(27)28)18-21(26)13-11-9-7-5-2/h4-7,19-21,24-26H,8-18H2,1-3H3/p+1/b6-4+,7-5+
InChIKeyAPUVYSZRBYMLHV-YDFGWWAZSA-O
XLogP2.73
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.58
LogP ≤ 52.73
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-carboxypropyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium?
The IUPAC name of 2-carboxypropyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium (CID 101276069) is 2-carboxypropyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium.
What is the SMILES notation for 2-carboxypropyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium?
The canonical SMILES for 2-carboxypropyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium is C/C=C/CCCC(O)C[N+](CCO)(CC(O)CCC/C=C/C)CC(C)C(=O)O.
What is the InChIKey of 2-carboxypropyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium?
The InChIKey is APUVYSZRBYMLHV-YDFGWWAZSA-O. The full InChI is InChI=1S/C22H41NO5/c1-4-6-8-10-12-20(25)17-23(14-15-24,16-19(3)22(27)28)18-21(26)13-11-9-7-5-2/h4-7,19-21,24-26H,8-18H2,1-3H3/p+1/b6-4+,7-5+.
What are the key properties of 2-carboxypropyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium?
2-carboxypropyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium has a molecular weight of 400.58 g/mol, XLogP of 2.73, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxypropyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium is sourced from PubChem (CID 101276069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).