sodium 2-(didecylamino)heptanoate

C27H54NNaO2 — CID 101314811

IUPACsodium 2-(didecylamino)heptanoate
SMILESCCCCCCCCCCN(CCCCCCCCCC)C(CCCCC)C(=O)[O-].[Na+]
InChIInChI=1S/C27H55NO2.Na/c1-4-7-10-12-14-16-18-21-24-28(26(27(29)30)23-20-9-6-3)25-22-19-17-15-13-11-8-5-2;/h26H,4-25H2,1-3H3,(H,29,30);/q;+1/p-1
InChIKeyMQKSHDWKKLJCMN-UHFFFAOYSA-M
MW447.72 g/mol
LogP4.27
Rot. Bonds24

About sodium 2-(didecylamino)heptanoate

sodium 2-(didecylamino)heptanoate (PubChem CID 101314811) has the molecular formula C27H54NNaO2 and a molecular weight of 447.72 g/mol. Its IUPAC name is sodium 2-(didecylamino)heptanoate.

Molecular Properties

Compound Namesodium 2-(didecylamino)heptanoate
PubChem CID101314811
Molecular FormulaC27H54NNaO2
Molecular Weight447.72 g/mol
Exact Mass447.41
IUPAC Namesodium 2-(didecylamino)heptanoate
SMILESCCCCCCCCCCN(CCCCCCCCCC)C(CCCCC)C(=O)[O-].[Na+]
InChIInChI=1S/C27H55NO2.Na/c1-4-7-10-12-14-16-18-21-24-28(26(27(29)30)23-20-9-6-3)25-22-19-17-15-13-11-8-5-2;/h26H,4-25H2,1-3H3,(H,29,30);/q;+1/p-1
InChIKeyMQKSHDWKKLJCMN-UHFFFAOYSA-M
XLogP4.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.72
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-[di(docosyl)amino]hexanoate
CID 101314706
sodium 2-[di(tetradecyl)amino]hexanoate
CID 101314506
calcium bis(2-[di(pentadecyl)amino]hexanoate)
CID 101314532
sodium 2-[di(icosyl)amino]pentanoate
CID 101314282
potassium 2-[di(docosyl)amino]hexanoate
CID 101314705
calcium bis(2-[di(nonadecyl)amino]hexanoate)
CID 101314632
potassium 2-[di(undecyl)amino]hexanoate
CID 101314431
potassium 2-(didodecylamino)hexanoate
CID 101314456
lithium 2-[di(tricosyl)amino]pentanoate
CID 101314340
calcium bis(2-(dioctadecylamino)pentanoate)
CID 101314243
potassium 2-(dioctadecylamino)pentanoate
CID 101314241
sodium 2-[di(nonyl)amino]butanoate
CID 101313824

Frequently Asked Questions

What is the IUPAC name of sodium 2-(didecylamino)heptanoate?
The IUPAC name of sodium 2-(didecylamino)heptanoate (CID 101314811) is sodium 2-(didecylamino)heptanoate.
What is the SMILES notation for sodium 2-(didecylamino)heptanoate?
The canonical SMILES for sodium 2-(didecylamino)heptanoate is CCCCCCCCCCN(CCCCCCCCCC)C(CCCCC)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(didecylamino)heptanoate?
The InChIKey is MQKSHDWKKLJCMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H55NO2.Na/c1-4-7-10-12-14-16-18-21-24-28(26(27(29)30)23-20-9-6-3)25-22-19-17-15-13-11-8-5-2;/h26H,4-25H2,1-3H3,(H,29,30);/q;+1/p-1.
What are the key properties of sodium 2-(didecylamino)heptanoate?
sodium 2-(didecylamino)heptanoate has a molecular weight of 447.72 g/mol, XLogP of 4.27, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(didecylamino)heptanoate is sourced from PubChem (CID 101314811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).