sodium;2,6-diaminohexanoic acid;dodecane

C18H39N2NaO2 — CID 174884182

IUPACsodium;2,6-diaminohexanoic acid;dodecane
SMILESNCCCCC(N)C(=O)O.[CH2-]CCCCCCCCCCC.[Na+]
InChIInChI=1S/C12H25.C6H14N2O2.Na/c1-3-5-7-9-11-12-10-8-6-4-2;7-4-2-1-3-5(8)6(9)10;/h1,3-12H2,2H3;5H,1-4,7-8H2,(H,9,10);/q-1;;+1
InChIKeyOVCNFPPWODYOEF-UHFFFAOYSA-N
MW338.51 g/mol
LogP1.27
Rot. Bonds14

About sodium;2,6-diaminohexanoic acid;dodecane

sodium;2,6-diaminohexanoic acid;dodecane (PubChem CID 174884182) has the molecular formula C18H39N2NaO2 and a molecular weight of 338.51 g/mol. Its IUPAC name is sodium;2,6-diaminohexanoic acid;dodecane.

Molecular Properties

Compound Namesodium;2,6-diaminohexanoic acid;dodecane
PubChem CID174884182
Molecular FormulaC18H39N2NaO2
Molecular Weight338.51 g/mol
Exact Mass338.29
IUPAC Namesodium;2,6-diaminohexanoic acid;dodecane
SMILESNCCCCC(N)C(=O)O.[CH2-]CCCCCCCCCCC.[Na+]
InChIInChI=1S/C12H25.C6H14N2O2.Na/c1-3-5-7-9-11-12-10-8-6-4-2;7-4-2-1-3-5(8)6(9)10;/h1,3-12H2,2H3;5H,1-4,7-8H2,(H,9,10);/q-1;;+1
InChIKeyOVCNFPPWODYOEF-UHFFFAOYSA-N
XLogP1.27
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.51
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-aminohexanoic acid;2,6-diaminohexanoic acid
CID 22006143
sodium;(2S)-2-aminotridecanoic acid;hydride
CID 174527444
(2S)-2-aminododecanoic acid
CID 10560640
2-aminotetracosanoic acid
CID 88730229
(2S)-2-aminopentacosanoic acid
CID 158815459
2,6-diaminohexanoic acid;dodecanamide
CID 87964138
2,6-diaminohexanoic acid;tetrahexylazanium
CID 175208101
decanoic acid;(2S)-2,6-diaminohexanoic acid
CID 87982832
2-aminopentanoic acid;(2S)-2,6-diaminohexanoic acid
CID 121439677
2-aminohexadecanoic acid;azane
CID 175267671
(2S)-2,6-diaminohexanoic acid;pentane-1,5-diamine
CID 87328180
2,13-diaminotridecanoic acid
CID 141414897

Frequently Asked Questions

What is the IUPAC name of sodium;2,6-diaminohexanoic acid;dodecane?
The IUPAC name of sodium;2,6-diaminohexanoic acid;dodecane (CID 174884182) is sodium;2,6-diaminohexanoic acid;dodecane.
What is the SMILES notation for sodium;2,6-diaminohexanoic acid;dodecane?
The canonical SMILES for sodium;2,6-diaminohexanoic acid;dodecane is NCCCCC(N)C(=O)O.[CH2-]CCCCCCCCCCC.[Na+].
What is the InChIKey of sodium;2,6-diaminohexanoic acid;dodecane?
The InChIKey is OVCNFPPWODYOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25.C6H14N2O2.Na/c1-3-5-7-9-11-12-10-8-6-4-2;7-4-2-1-3-5(8)6(9)10;/h1,3-12H2,2H3;5H,1-4,7-8H2,(H,9,10);/q-1;;+1.
What are the key properties of sodium;2,6-diaminohexanoic acid;dodecane?
sodium;2,6-diaminohexanoic acid;dodecane has a molecular weight of 338.51 g/mol, XLogP of 1.27, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,6-diaminohexanoic acid;dodecane is sourced from PubChem (CID 174884182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).