sodium 2-(dodecylamino)-2-methylhexadecanoate

C29H58NNaO2 — CID 88793434

IUPACsodium 2-(dodecylamino)-2-methylhexadecanoate
SMILESCCCCCCCCCCCCCCC(C)(NCCCCCCCCCCCC)C(=O)[O-].[Na+]
InChIInChI=1S/C29H59NO2.Na/c1-4-6-8-10-12-14-16-17-18-20-22-24-26-29(3,28(31)32)30-27-25-23-21-19-15-13-11-9-7-5-2;/h30H,4-27H2,1-3H3,(H,31,32);/q;+1/p-1
InChIKeyYCHSWJAIMPCPBX-UHFFFAOYSA-M
MW475.78 g/mol
LogP5.10
Rot. Bonds26

About sodium 2-(dodecylamino)-2-methylhexadecanoate

sodium 2-(dodecylamino)-2-methylhexadecanoate (PubChem CID 88793434) has the molecular formula C29H58NNaO2 and a molecular weight of 475.78 g/mol. Its IUPAC name is sodium 2-(dodecylamino)-2-methylhexadecanoate.

Molecular Properties

Compound Namesodium 2-(dodecylamino)-2-methylhexadecanoate
PubChem CID88793434
Molecular FormulaC29H58NNaO2
Molecular Weight475.78 g/mol
Exact Mass475.44
IUPAC Namesodium 2-(dodecylamino)-2-methylhexadecanoate
SMILESCCCCCCCCCCCCCCC(C)(NCCCCCCCCCCCC)C(=O)[O-].[Na+]
InChIInChI=1S/C29H59NO2.Na/c1-4-6-8-10-12-14-16-17-18-20-22-24-26-29(3,28(31)32)30-27-25-23-21-19-15-13-11-9-7-5-2;/h30H,4-27H2,1-3H3,(H,31,32);/q;+1/p-1
InChIKeyYCHSWJAIMPCPBX-UHFFFAOYSA-M
XLogP5.10
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.78
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-2-(propylamino)octanoate
CID 60796900
tris(2,2-dihexyloctanoate);neodymium(3+)
CID 159599311
2-hexyl-2-methylpentadecanoate
CID 57350898
potassium;sodium;2,2-di(undecyl)propanedioate
CID 139411364
bis(2,2-dimethyloctanoate);tin(2+) dihydride
CID 173040991
lithium;sodium;2-dodecyl-2-nonylpropanedioate
CID 139411097
potassium;sodium;2-dodecyl-2-pentylpropanedioate
CID 139412069
calcium 2,2-didodecylpropanedioate
CID 153423845
2-methyl-2-(nonylamino)propanoic acid
CID 65263943
(2S)-2-azaniumyl-2-methyloctanoate
CID 36689547
1-(dodecylamino)ethane-1,1-diol
CID 23198053
2-(3-azidopropylamino)-2-methyloctanoic acid
CID 66191282

Frequently Asked Questions

What is the IUPAC name of sodium 2-(dodecylamino)-2-methylhexadecanoate?
The IUPAC name of sodium 2-(dodecylamino)-2-methylhexadecanoate (CID 88793434) is sodium 2-(dodecylamino)-2-methylhexadecanoate.
What is the SMILES notation for sodium 2-(dodecylamino)-2-methylhexadecanoate?
The canonical SMILES for sodium 2-(dodecylamino)-2-methylhexadecanoate is CCCCCCCCCCCCCCC(C)(NCCCCCCCCCCCC)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(dodecylamino)-2-methylhexadecanoate?
The InChIKey is YCHSWJAIMPCPBX-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H59NO2.Na/c1-4-6-8-10-12-14-16-17-18-20-22-24-26-29(3,28(31)32)30-27-25-23-21-19-15-13-11-9-7-5-2;/h30H,4-27H2,1-3H3,(H,31,32);/q;+1/p-1.
What are the key properties of sodium 2-(dodecylamino)-2-methylhexadecanoate?
sodium 2-(dodecylamino)-2-methylhexadecanoate has a molecular weight of 475.78 g/mol, XLogP of 5.10, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(dodecylamino)-2-methylhexadecanoate is sourced from PubChem (CID 88793434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).