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

C18H36NO3+ — CID 101276836

IUPAC1-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipropylazanium
SMILESCCCCCC/C(O)=C/[N+](CCC)(CCC)C(CC)C(=O)O
InChIInChI=1S/C18H35NO3/c1-5-9-10-11-12-16(20)15-19(13-6-2,14-7-3)17(8-4)18(21)22/h15,17H,5-14H2,1-4H3,(H-,20,21,22)/p+1/b16-15-
InChIKeyDIJLNXQAEHPGAI-NXVVXOECSA-O
MW314.49 g/mol
LogP4.86
Rot. Bonds13

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

1-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipropylazanium (PubChem CID 101276836) has the molecular formula C18H36NO3+ and a molecular weight of 314.49 g/mol. Its IUPAC name is 1-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipropylazanium.

Molecular Properties

Compound Name1-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipropylazanium
PubChem CID101276836
Molecular FormulaC18H36NO3+
Molecular Weight314.49 g/mol
Exact Mass314.27
IUPAC Name1-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipropylazanium
SMILESCCCCCC/C(O)=C/[N+](CCC)(CCC)C(CC)C(=O)O
InChIInChI=1S/C18H35NO3/c1-5-9-10-11-12-16(20)15-19(13-6-2,14-7-3)17(8-4)18(21)22/h15,17H,5-14H2,1-4H3,(H-,20,21,22)/p+1/b16-15-
InChIKeyDIJLNXQAEHPGAI-NXVVXOECSA-O
XLogP4.86
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.49
LogP ≤ 54.86
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

1-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium
CID 101276484
dibutyl-(1-carboxypropyl)-[(Z)-2-hydroxyoct-1-enyl]azanium
CID 101276460
2-carboxybutyl-[(Z)-2-hydroxyoct-1-enyl]-dimethylazanium
CID 101276516
2-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipentylazanium
CID 101276492
2-[[(Z)-2-hydroxyoct-1-enyl]-dipropylazaniumyl]acetate
CID 177399171
carboxymethyl-diethyl-[(Z)-2-hydroxyoct-1-enyl]azanium
CID 101276676
dibutyl-(1-carboxypropyl)-(2-hydroxyoctyl)azanium
CID 101276459
4-hydroxyicos-3-enoic acid
CID 88697964
octadecanoic acid;propane-1,1-diol
CID 87098622
decanoic acid;2-hydroxybutanoic acid
CID 87148491
2,3-dihydroxybutanedioic acid;octadecyl(tripropyl)azanium
CID 90034253
(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]-dipropylazanium?
The IUPAC name of 1-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipropylazanium (CID 101276836) is 1-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipropylazanium.
What is the SMILES notation for 1-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipropylazanium?
The canonical SMILES for 1-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipropylazanium is CCCCCC/C(O)=C/[N+](CCC)(CCC)C(CC)C(=O)O.
What is the InChIKey of 1-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipropylazanium?
The InChIKey is DIJLNXQAEHPGAI-NXVVXOECSA-O. The full InChI is InChI=1S/C18H35NO3/c1-5-9-10-11-12-16(20)15-19(13-6-2,14-7-3)17(8-4)18(21)22/h15,17H,5-14H2,1-4H3,(H-,20,21,22)/p+1/b16-15-.
What are the key properties of 1-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipropylazanium?
1-carboxypropyl-[(Z)-2-hydroxyoct-1-enyl]-dipropylazanium has a molecular weight of 314.49 g/mol, XLogP of 4.86, 13 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]-dipropylazanium is sourced from PubChem (CID 101276836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).