2-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium

C21H42NO3+ — CID 101276782

IUPAC2-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium
SMILESCCCC/C=C/C(O)C[N+](CCCCC)(CCCCC)CCC(=O)O
InChIInChI=1S/C21H41NO3/c1-4-7-10-11-14-20(23)19-22(16-12-8-5-2,17-13-9-6-3)18-15-21(24)25/h11,14,20,23H,4-10,12-13,15-19H2,1-3H3/p+1/b14-11+
InChIKeyCSQQJERSCLWKBZ-SDNWHVSQSA-O
MW356.57 g/mol
LogP4.77
Rot. Bonds17

About 2-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium

2-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium (PubChem CID 101276782) has the molecular formula C21H42NO3+ and a molecular weight of 356.57 g/mol. Its IUPAC name is 2-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium.

Molecular Properties

Compound Name2-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium
PubChem CID101276782
Molecular FormulaC21H42NO3+
Molecular Weight356.57 g/mol
Exact Mass356.32
IUPAC Name2-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium
SMILESCCCC/C=C/C(O)C[N+](CCCCC)(CCCCC)CCC(=O)O
InChIInChI=1S/C21H41NO3/c1-4-7-10-11-14-20(23)19-22(16-12-8-5-2,17-13-9-6-3)18-15-21(24)25/h11,14,20,23H,4-10,12-13,15-19H2,1-3H3/p+1/b14-11+
InChIKeyCSQQJERSCLWKBZ-SDNWHVSQSA-O
XLogP4.77
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.57
LogP ≤ 54.77
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

4-carboxybutyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium
CID 101276662
3-carboxypropyl-diethyl-[(E)-2-hydroxyoct-3-enyl]azanium
CID 101276830
(E)-3-hydroxynon-4-enoic acid
CID 55277354
3-[bis(2-carboxyethyl)-[(E)-tricos-18-enyl]azaniumyl]propanoate
CID 177414388
3-[bis(2-carboxyethyl)-[(E)-docos-17-enyl]azaniumyl]propanoate
CID 177424213
1-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipropylazanium
CID 101276742
3-[bis(2-carboxyethyl)-[(E)-tetradec-4-enyl]azaniumyl]propanoate
CID 177469710
tris(3-carboxypropyl)-[(E)-nonadec-4-enyl]azanium
CID 177385597
(E,13R)-13-hydroxyoctadec-11-enoic acid
CID 56935869
(Z,16R)-16-hydroxyhenicos-14-enoic acid
CID 11439238
(E,12R)-12-hydroxyheptadec-10-enoic acid
CID 129382398
4-[bis(3-carboxypropyl)-[(E)-pentadec-10-enyl]azaniumyl]butanoate
CID 177459696

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium?
The IUPAC name of 2-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium (CID 101276782) is 2-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium.
What is the SMILES notation for 2-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium?
The canonical SMILES for 2-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium is CCCC/C=C/C(O)C[N+](CCCCC)(CCCCC)CCC(=O)O.
What is the InChIKey of 2-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium?
The InChIKey is CSQQJERSCLWKBZ-SDNWHVSQSA-O. The full InChI is InChI=1S/C21H41NO3/c1-4-7-10-11-14-20(23)19-22(16-12-8-5-2,17-13-9-6-3)18-15-21(24)25/h11,14,20,23H,4-10,12-13,15-19H2,1-3H3/p+1/b14-11+.
What are the key properties of 2-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium?
2-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium has a molecular weight of 356.57 g/mol, XLogP of 4.77, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium is sourced from PubChem (CID 101276782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).