1-carboxypropyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium

C22H42NO5+ — CID 101276060

IUPAC1-carboxypropyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium
SMILESCC/C=C/CCC(O)C[N+](CCO)(CC(O)CC/C=C/CC)C(CC)C(=O)O
InChIInChI=1S/C22H41NO5/c1-4-7-9-11-13-19(25)17-23(15-16-24,21(6-3)22(27)28)18-20(26)14-12-10-8-5-2/h7-10,19-21,24-26H,4-6,11-18H2,1-3H3/p+1/b9-7+,10-8+
InChIKeyFTGIPIQUWMTAFL-FIFLTTCUSA-O
MW400.58 g/mol
LogP2.87
Rot. Bonds17

About 1-carboxypropyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium

1-carboxypropyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium (PubChem CID 101276060) has the molecular formula C22H42NO5+ and a molecular weight of 400.58 g/mol. Its IUPAC name is 1-carboxypropyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium.

Molecular Properties

Compound Name1-carboxypropyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium
PubChem CID101276060
Molecular FormulaC22H42NO5+
Molecular Weight400.58 g/mol
Exact Mass400.31
IUPAC Name1-carboxypropyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium
SMILESCC/C=C/CCC(O)C[N+](CCO)(CC(O)CC/C=C/CC)C(CC)C(=O)O
InChIInChI=1S/C22H41NO5/c1-4-7-9-11-13-19(25)17-23(15-16-24,21(6-3)22(27)28)18-20(26)14-12-10-8-5-2/h7-10,19-21,24-26H,4-6,11-18H2,1-3H3/p+1/b9-7+,10-8+
InChIKeyFTGIPIQUWMTAFL-FIFLTTCUSA-O
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 1-carboxypropyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium?
The IUPAC name of 1-carboxypropyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium (CID 101276060) is 1-carboxypropyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium.
What is the SMILES notation for 1-carboxypropyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium?
The canonical SMILES for 1-carboxypropyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium is CC/C=C/CCC(O)C[N+](CCO)(CC(O)CC/C=C/CC)C(CC)C(=O)O.
What is the InChIKey of 1-carboxypropyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium?
The InChIKey is FTGIPIQUWMTAFL-FIFLTTCUSA-O. The full InChI is InChI=1S/C22H41NO5/c1-4-7-9-11-13-19(25)17-23(15-16-24,21(6-3)22(27)28)18-20(26)14-12-10-8-5-2/h7-10,19-21,24-26H,4-6,11-18H2,1-3H3/p+1/b9-7+,10-8+.
What are the key properties of 1-carboxypropyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium?
1-carboxypropyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium has a molecular weight of 400.58 g/mol, XLogP of 2.87, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxypropyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium is sourced from PubChem (CID 101276060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).