1-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium

C22H42NO5+ — CID 101276062

IUPAC1-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium
SMILESC=CCCCCC(O)C[N+](CCO)(CC(O)CCCCC=C)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/h4-5,19-21,24-26H,1-2,6-18H2,3H3/p+1
InChIKeyJIYDBAIAJMMONB-UHFFFAOYSA-O
MW400.58 g/mol
LogP2.87
Rot. Bonds19

About 1-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium

1-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium (PubChem CID 101276062) has the molecular formula C22H42NO5+ and a molecular weight of 400.58 g/mol. Its IUPAC name is 1-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium.

Molecular Properties

Compound Name1-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium
PubChem CID101276062
Molecular FormulaC22H42NO5+
Molecular Weight400.58 g/mol
Exact Mass400.31
IUPAC Name1-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium
SMILESC=CCCCCC(O)C[N+](CCO)(CC(O)CCCCC=C)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/h4-5,19-21,24-26H,1-2,6-18H2,3H3/p+1
InChIKeyJIYDBAIAJMMONB-UHFFFAOYSA-O
XLogP2.87
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
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': '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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Related Compounds

dibutyl-(1-carboxypropyl)-(2-hydroxyoctyl)azanium
CID 101276459
calcium bis(2-[1-carboxypropyl-(2-hydroxyethyl)-oct-7-enylazaniumyl]butanoate)
CID 101281942
2-carboxyethyl-(2-hydroxyoct-7-enyl)-dimethylazanium
CID 101276722
1-carboxypropyl-(2-hydroxyethyl)-bis[(Z)-2-hydroxyoct-2-enyl]azanium
CID 101276057
1-carboxypropyl-[(E)-2-hydroxyoct-6-enyl]-dipentylazanium
CID 101276489
4-carboxybutyl-(2-hydroxyoct-7-enyl)-dimethylazanium
CID 101276538
4-[diethyl(2-hydroxyoct-7-enyl)azaniumyl]butanoate
CID 177435692
3-hydroxydec-9-enoic acid
CID 19010677
bis(1-carboxyethyl)-(2-hydroxyethyl)-oct-7-enylazanium
CID 101279620
1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium
CID 101276044
nonadec-18-en-7-ol
CID 54362965
(9S)-heptadec-1-en-9-ol
CID 86644250

Frequently Asked Questions

What is the IUPAC name of 1-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium?
The IUPAC name of 1-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium (CID 101276062) is 1-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium.
What is the SMILES notation for 1-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium?
The canonical SMILES for 1-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium is C=CCCCCC(O)C[N+](CCO)(CC(O)CCCCC=C)C(CC)C(=O)O.
What is the InChIKey of 1-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium?
The InChIKey is JIYDBAIAJMMONB-UHFFFAOYSA-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/h4-5,19-21,24-26H,1-2,6-18H2,3H3/p+1.
What are the key properties of 1-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium?
1-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium has a molecular weight of 400.58 g/mol, XLogP of 2.87, 19 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(2-hydroxyoct-7-enyl)azanium is sourced from PubChem (CID 101276062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).