sodium 2-[bis(oct-7-enyl)amino]propanoate

C19H34NNaO2 — CID 101313401

IUPACsodium 2-[bis(oct-7-enyl)amino]propanoate
SMILESC=CCCCCCCN(CCCCCCC=C)C(C)C(=O)[O-].[Na+]
InChIInChI=1S/C19H35NO2.Na/c1-4-6-8-10-12-14-16-20(18(3)19(21)22)17-15-13-11-9-7-5-2;/h4-5,18H,1-2,6-17H2,3H3,(H,21,22);/q;+1/p-1
InChIKeyRTMYHPVULWKLJS-UHFFFAOYSA-M
MW331.48 g/mol
LogP0.70
Rot. Bonds16

About sodium 2-[bis(oct-7-enyl)amino]propanoate

sodium 2-[bis(oct-7-enyl)amino]propanoate (PubChem CID 101313401) has the molecular formula C19H34NNaO2 and a molecular weight of 331.48 g/mol. Its IUPAC name is sodium 2-[bis(oct-7-enyl)amino]propanoate.

Molecular Properties

Compound Namesodium 2-[bis(oct-7-enyl)amino]propanoate
PubChem CID101313401
Molecular FormulaC19H34NNaO2
Molecular Weight331.48 g/mol
Exact Mass331.25
IUPAC Namesodium 2-[bis(oct-7-enyl)amino]propanoate
SMILESC=CCCCCCCN(CCCCCCC=C)C(C)C(=O)[O-].[Na+]
InChIInChI=1S/C19H35NO2.Na/c1-4-6-8-10-12-14-16-20(18(3)19(21)22)17-15-13-11-9-7-5-2;/h4-5,18H,1-2,6-17H2,3H3,(H,21,22);/q;+1/p-1
InChIKeyRTMYHPVULWKLJS-UHFFFAOYSA-M
XLogP0.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[bis(oct-7-enyl)amino]propanoate?
The IUPAC name of sodium 2-[bis(oct-7-enyl)amino]propanoate (CID 101313401) is sodium 2-[bis(oct-7-enyl)amino]propanoate.
What is the SMILES notation for sodium 2-[bis(oct-7-enyl)amino]propanoate?
The canonical SMILES for sodium 2-[bis(oct-7-enyl)amino]propanoate is C=CCCCCCCN(CCCCCCC=C)C(C)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[bis(oct-7-enyl)amino]propanoate?
The InChIKey is RTMYHPVULWKLJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H35NO2.Na/c1-4-6-8-10-12-14-16-20(18(3)19(21)22)17-15-13-11-9-7-5-2;/h4-5,18H,1-2,6-17H2,3H3,(H,21,22);/q;+1/p-1.
What are the key properties of sodium 2-[bis(oct-7-enyl)amino]propanoate?
sodium 2-[bis(oct-7-enyl)amino]propanoate has a molecular weight of 331.48 g/mol, XLogP of 0.70, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[bis(oct-7-enyl)amino]propanoate is sourced from PubChem (CID 101313401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).