1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipentylazanium

C21H42NO3+ — CID 101276775

IUPAC1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipentylazanium
SMILESCCC/C=C/CC(O)C[N+](CCCCC)(CCCCC)C(C)C(=O)O
InChIInChI=1S/C21H41NO3/c1-5-8-11-12-15-20(23)18-22(16-13-9-6-2,17-14-10-7-3)19(4)21(24)25/h11-12,19-20,23H,5-10,13-18H2,1-4H3/p+1/b12-11+
InChIKeyRHCGBTHIYNKJHX-VAWYXSNFSA-O
MW356.57 g/mol
LogP4.76
Rot. Bonds16

About 1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipentylazanium

1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipentylazanium (PubChem CID 101276775) has the molecular formula C21H42NO3+ and a molecular weight of 356.57 g/mol. Its IUPAC name is 1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipentylazanium.

Molecular Properties

Compound Name1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipentylazanium
PubChem CID101276775
Molecular FormulaC21H42NO3+
Molecular Weight356.57 g/mol
Exact Mass356.32
IUPAC Name1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipentylazanium
SMILESCCC/C=C/CC(O)C[N+](CCCCC)(CCCCC)C(C)C(=O)O
InChIInChI=1S/C21H41NO3/c1-5-8-11-12-15-20(23)18-22(16-13-9-6-2,17-14-10-7-3)19(4)21(24)25/h11-12,19-20,23H,5-10,13-18H2,1-4H3/p+1/b12-11+
InChIKeyRHCGBTHIYNKJHX-VAWYXSNFSA-O
XLogP4.76
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.57
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

N-ricinoleyl-N-methylglycine
CID 129728061
2-[bis[(Z)-octadec-9-enyl]amino]propanoic acid
CID 134207759
2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]propanoic acid
CID 139709667
ethane;(3E,5Z,7Z)-2-[3-hydroxybutyl(methyl)amino]nona-3,5,7-trienoic acid
CID 143971224
(2S)-2-[methyl-[(Z)-octadec-9-enyl]amino]propanoic acid
CID 153923900
2-[bis[(E)-dec-5-en-2-yl]amino]acetic acid
CID 101275431
2-[bis[(E)-dec-6-en-2-yl]amino]acetic acid
CID 101275432
carboxymethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-4-enyl]azanium
CID 101276035
carboxymethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium
CID 101276036
carboxymethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium
CID 101276037
1-carboxyethyl-(2-hydroxyethyl)-bis[(Z)-2-hydroxyoct-2-enyl]azanium
CID 101276041
1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-3-enyl]azanium
CID 101276042

Frequently Asked Questions

What is the IUPAC name of 1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipentylazanium?
The IUPAC name of 1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipentylazanium (CID 101276775) is 1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipentylazanium.
What is the SMILES notation for 1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipentylazanium?
The canonical SMILES for 1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipentylazanium is CCC/C=C/CC(O)C[N+](CCCCC)(CCCCC)C(C)C(=O)O.
What is the InChIKey of 1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipentylazanium?
The InChIKey is RHCGBTHIYNKJHX-VAWYXSNFSA-O. The full InChI is InChI=1S/C21H41NO3/c1-5-8-11-12-15-20(23)18-22(16-13-9-6-2,17-14-10-7-3)19(4)21(24)25/h11-12,19-20,23H,5-10,13-18H2,1-4H3/p+1/b12-11+.
What are the key properties of 1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipentylazanium?
1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipentylazanium has a molecular weight of 356.57 g/mol, XLogP of 4.76, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipentylazanium is sourced from PubChem (CID 101276775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).