2-carboxypropyl-[(E)-2-hydroxyoct-6-enyl]-dipropylazanium

C18H36NO3+ — CID 101276449

IUPAC2-carboxypropyl-[(E)-2-hydroxyoct-6-enyl]-dipropylazanium
SMILESC/C=C/CCCC(O)C[N+](CCC)(CCC)CC(C)C(=O)O
InChIInChI=1S/C18H35NO3/c1-5-8-9-10-11-17(20)15-19(12-6-2,13-7-3)14-16(4)18(21)22/h5,8,16-17,20H,6-7,9-15H2,1-4H3/p+1/b8-5+
InChIKeyBLRQDDZAHCTUNL-VMPITWQZSA-O
MW314.49 g/mol
LogP3.45
Rot. Bonds13

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

2-carboxypropyl-[(E)-2-hydroxyoct-6-enyl]-dipropylazanium (PubChem CID 101276449) has the molecular formula C18H36NO3+ and a molecular weight of 314.49 g/mol. Its IUPAC name is 2-carboxypropyl-[(E)-2-hydroxyoct-6-enyl]-dipropylazanium.

Molecular Properties

Compound Name2-carboxypropyl-[(E)-2-hydroxyoct-6-enyl]-dipropylazanium
PubChem CID101276449
Molecular FormulaC18H36NO3+
Molecular Weight314.49 g/mol
Exact Mass314.27
IUPAC Name2-carboxypropyl-[(E)-2-hydroxyoct-6-enyl]-dipropylazanium
SMILESC/C=C/CCCC(O)C[N+](CCC)(CCC)CC(C)C(=O)O
InChIInChI=1S/C18H35NO3/c1-5-8-9-10-11-17(20)15-19(12-6-2,13-7-3)14-16(4)18(21)22/h5,8,16-17,20H,6-7,9-15H2,1-4H3/p+1/b8-5+
InChIKeyBLRQDDZAHCTUNL-VMPITWQZSA-O
XLogP3.45
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 ≤ 53.45
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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Frequently Asked Questions

What is the IUPAC name of 2-carboxypropyl-[(E)-2-hydroxyoct-6-enyl]-dipropylazanium?
The IUPAC name of 2-carboxypropyl-[(E)-2-hydroxyoct-6-enyl]-dipropylazanium (CID 101276449) is 2-carboxypropyl-[(E)-2-hydroxyoct-6-enyl]-dipropylazanium.
What is the SMILES notation for 2-carboxypropyl-[(E)-2-hydroxyoct-6-enyl]-dipropylazanium?
The canonical SMILES for 2-carboxypropyl-[(E)-2-hydroxyoct-6-enyl]-dipropylazanium is C/C=C/CCCC(O)C[N+](CCC)(CCC)CC(C)C(=O)O.
What is the InChIKey of 2-carboxypropyl-[(E)-2-hydroxyoct-6-enyl]-dipropylazanium?
The InChIKey is BLRQDDZAHCTUNL-VMPITWQZSA-O. The full InChI is InChI=1S/C18H35NO3/c1-5-8-9-10-11-17(20)15-19(12-6-2,13-7-3)14-16(4)18(21)22/h5,8,16-17,20H,6-7,9-15H2,1-4H3/p+1/b8-5+.
What are the key properties of 2-carboxypropyl-[(E)-2-hydroxyoct-6-enyl]-dipropylazanium?
2-carboxypropyl-[(E)-2-hydroxyoct-6-enyl]-dipropylazanium has a molecular weight of 314.49 g/mol, XLogP of 3.45, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxypropyl-[(E)-2-hydroxyoct-6-enyl]-dipropylazanium is sourced from PubChem (CID 101276449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).