1-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium

C22H44NO3+ — CID 101276484

IUPAC1-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium
SMILESCCCCCC/C(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/h19,21H,5-18H2,1-4H3,(H-,24,25,26)/p+1/b20-19-
InChIKeyQKHPMDSSLBXEFH-VXPUYCOJSA-O
MW370.60 g/mol
LogP6.42
Rot. Bonds17

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

1-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium (PubChem CID 101276484) has the molecular formula C22H44NO3+ and a molecular weight of 370.60 g/mol. Its IUPAC name is 1-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium.

Molecular Properties

Compound Name1-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium
PubChem CID101276484
Molecular FormulaC22H44NO3+
Molecular Weight370.60 g/mol
Exact Mass370.33
IUPAC Name1-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium
SMILESCCCCCC/C(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/h19,21H,5-18H2,1-4H3,(H-,24,25,26)/p+1/b20-19-
InChIKeyQKHPMDSSLBXEFH-VXPUYCOJSA-O
XLogP6.42
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 ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dibutyl-(1-carboxypropyl)-[(Z)-2-hydroxyoct-1-enyl]azanium
CID 101276460
1-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipropylazanium
CID 101276836
2-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium
CID 101276492
2-carboxybutyl-[(Z)-2-hydroxyoct-1-enyl]-dimethylazanium
CID 101276516
bis(1-carboxypropyl)-(2-hydroxyethyl)-octylazanium
CID 101279530
carboxymethyl-diethyl-[(Z)-2-hydroxyoct-1-enyl]azanium
CID 101276676
2-[[(Z)-2-hydroxyoct-1-enyl]-dipropylazaniumyl]acetate
CID 177399171
4-hydroxyicos-3-enoic acid
CID 88697964
2-[bis(1-carboxypropyl)-[(E)-nonadec-9-enyl]azaniumyl]butanoate
CID 177476139
2-[bis(1-carboxypropyl)-[(E)-tetracos-9-enyl]azaniumyl]butanoate
CID 177463395
(Z)-2-hydroxyheptadec-1-ene-1-diazonium
CID 10956905
(Z)-11-hydroxynonadec-10-en-9-one
CID 58983053

Frequently Asked Questions

What is the IUPAC name of 1-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium?
The IUPAC name of 1-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium (CID 101276484) is 1-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium.
What is the SMILES notation for 1-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium?
The canonical SMILES for 1-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium is CCCCCC/C(O)=C/[N+](CCCCC)(CCCCC)C(CC)C(=O)O.
What is the InChIKey of 1-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium?
The InChIKey is QKHPMDSSLBXEFH-VXPUYCOJSA-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/h19,21H,5-18H2,1-4H3,(H-,24,25,26)/p+1/b20-19-.
What are the key properties of 1-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium?
1-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium has a molecular weight of 370.60 g/mol, XLogP of 6.42, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium is sourced from PubChem (CID 101276484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).