1-carboxypropyl-[(E)-2-hydroxyoct-6-enyl]-dipentylazanium

C22H44NO3+ — CID 101276489

IUPAC1-carboxypropyl-[(E)-2-hydroxyoct-6-enyl]-dipentylazanium
SMILESC/C=C/CCCC(O)C[N+](CCCCC)(CCCCC)C(CC)C(=O)O
InChIInChI=1S/C22H43NO3/c1-5-9-12-13-16-20(24)19-23(17-14-10-6-2,18-15-11-7-3)21(8-4)22(25)26/h5,9,20-21,24H,6-8,10-19H2,1-4H3/p+1/b9-5+
InChIKeyYDQUSPSUGCWYBU-WEVVVXLNSA-O
MW370.60 g/mol
LogP5.15
Rot. Bonds17

About 1-carboxypropyl-[(E)-2-hydroxyoct-6-enyl]-dipentylazanium

1-carboxypropyl-[(E)-2-hydroxyoct-6-enyl]-dipentylazanium (PubChem CID 101276489) has the molecular formula C22H44NO3+ and a molecular weight of 370.60 g/mol. Its IUPAC name is 1-carboxypropyl-[(E)-2-hydroxyoct-6-enyl]-dipentylazanium.

Molecular Properties

Compound Name1-carboxypropyl-[(E)-2-hydroxyoct-6-enyl]-dipentylazanium
PubChem CID101276489
Molecular FormulaC22H44NO3+
Molecular Weight370.60 g/mol
Exact Mass370.33
IUPAC Name1-carboxypropyl-[(E)-2-hydroxyoct-6-enyl]-dipentylazanium
SMILESC/C=C/CCCC(O)C[N+](CCCCC)(CCCCC)C(CC)C(=O)O
InChIInChI=1S/C22H43NO3/c1-5-9-12-13-16-20(24)19-23(17-14-10-6-2,18-15-11-7-3)21(8-4)22(25)26/h5,9,20-21,24H,6-8,10-19H2,1-4H3/p+1/b9-5+
InChIKeyYDQUSPSUGCWYBU-WEVVVXLNSA-O
XLogP5.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.60
LogP ≤ 55.15
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

dibutyl-(1-carboxypropyl)-(2-hydroxyoctyl)azanium
CID 101276459
2-[[(E)-2-hydroxyoct-6-enyl]-dipropylazaniumyl]propanoate
CID 177390708
3-carboxybutyl-[(E)-2-hydroxyoct-6-enyl]-dimethylazanium
CID 101276529
bis(1-carboxypropyl)-(hydroxymethyl)-[(E)-oct-6-enyl]azanium
CID 101281815
dec-8-en-4-ol
CID 56606618
(E)-dec-8-en-4-ol
CID 19937281
2-octylhexadeca-6,10,14-trienoic acid
CID 141369236
2-[bis(1-carboxypropyl)-[(E)-nonadec-9-enyl]azaniumyl]butanoate
CID 177476139
2-[bis(1-carboxypropyl)-[(E)-tetracos-9-enyl]azaniumyl]butanoate
CID 177463395
4-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-6-enyl]azaniumyl]butanoate
CID 177409827
tributyl(1-carboxydodecyl)azanium
CID 87850876
lithium 2-[1-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate
CID 101281934

Frequently Asked Questions

What is the IUPAC name of 1-carboxypropyl-[(E)-2-hydroxyoct-6-enyl]-dipentylazanium?
The IUPAC name of 1-carboxypropyl-[(E)-2-hydroxyoct-6-enyl]-dipentylazanium (CID 101276489) is 1-carboxypropyl-[(E)-2-hydroxyoct-6-enyl]-dipentylazanium.
What is the SMILES notation for 1-carboxypropyl-[(E)-2-hydroxyoct-6-enyl]-dipentylazanium?
The canonical SMILES for 1-carboxypropyl-[(E)-2-hydroxyoct-6-enyl]-dipentylazanium is C/C=C/CCCC(O)C[N+](CCCCC)(CCCCC)C(CC)C(=O)O.
What is the InChIKey of 1-carboxypropyl-[(E)-2-hydroxyoct-6-enyl]-dipentylazanium?
The InChIKey is YDQUSPSUGCWYBU-WEVVVXLNSA-O. The full InChI is InChI=1S/C22H43NO3/c1-5-9-12-13-16-20(24)19-23(17-14-10-6-2,18-15-11-7-3)21(8-4)22(25)26/h5,9,20-21,24H,6-8,10-19H2,1-4H3/p+1/b9-5+.
What are the key properties of 1-carboxypropyl-[(E)-2-hydroxyoct-6-enyl]-dipentylazanium?
1-carboxypropyl-[(E)-2-hydroxyoct-6-enyl]-dipentylazanium has a molecular weight of 370.60 g/mol, XLogP of 5.15, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxypropyl-[(E)-2-hydroxyoct-6-enyl]-dipentylazanium is sourced from PubChem (CID 101276489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).