2,6-diaminohexanoic acid;dodecanamide

C18H39N3O3 — CID 87964138

IUPAC2,6-diaminohexanoic acid;dodecanamide
SMILESCCCCCCCCCCCC(N)=O.NCCCCC(N)C(=O)O
InChIInChI=1S/C12H25NO.C6H14N2O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;7-4-2-1-3-5(8)6(9)10/h2-11H2,1H3,(H2,13,14);5H,1-4,7-8H2,(H,9,10)
InChIKeyXDHIQLXDCXVVIJ-UHFFFAOYSA-N
MW345.53 g/mol
LogP2.92
Rot. Bonds15

About 2,6-diaminohexanoic acid;dodecanamide

2,6-diaminohexanoic acid;dodecanamide (PubChem CID 87964138) has the molecular formula C18H39N3O3 and a molecular weight of 345.53 g/mol. Its IUPAC name is 2,6-diaminohexanoic acid;dodecanamide.

Molecular Properties

Compound Name2,6-diaminohexanoic acid;dodecanamide
PubChem CID87964138
Molecular FormulaC18H39N3O3
Molecular Weight345.53 g/mol
Exact Mass345.30
IUPAC Name2,6-diaminohexanoic acid;dodecanamide
SMILESCCCCCCCCCCCC(N)=O.NCCCCC(N)C(=O)O
InChIInChI=1S/C12H25NO.C6H14N2O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;7-4-2-1-3-5(8)6(9)10/h2-11H2,1H3,(H2,13,14);5H,1-4,7-8H2,(H,9,10)
InChIKeyXDHIQLXDCXVVIJ-UHFFFAOYSA-N
XLogP2.92
TPSA132.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

decanoic acid;(2S)-2,6-diaminohexanoic acid
CID 87982832
butanediamide;2,6-diaminohexanoic acid
CID 87941858
2-aminohexanoic acid;2,6-diaminohexanoic acid
CID 22006143
bis(5-amino-2-(octadecanoylamino)-5-oxopentanoic acid);2,6-diaminohexanoic acid
CID 175572052
5-amino-2-(dodecanoylamino)-5-oxopentanoic acid;2,6-diaminohexanoic acid
CID 174862072
2-aminotetracosanoic acid
CID 88730229
(2S)-2-aminododecanoic acid
CID 10560640
(2S)-2-aminopentacosanoic acid
CID 158815459
2,6-diaminohexanoic acid;tetrahexylazanium
CID 175208101
sodium;2,6-diaminohexanoic acid;dodecane
CID 174884182
(2S)-2-amino-6-[di(dodecanoyl)amino]hexanoic acid;octadecan-1-amine
CID 87345820
2-aminopentanoic acid;(2S)-2,6-diaminohexanoic acid
CID 121439677

Frequently Asked Questions

What is the IUPAC name of 2,6-diaminohexanoic acid;dodecanamide?
The IUPAC name of 2,6-diaminohexanoic acid;dodecanamide (CID 87964138) is 2,6-diaminohexanoic acid;dodecanamide.
What is the SMILES notation for 2,6-diaminohexanoic acid;dodecanamide?
The canonical SMILES for 2,6-diaminohexanoic acid;dodecanamide is CCCCCCCCCCCC(N)=O.NCCCCC(N)C(=O)O.
What is the InChIKey of 2,6-diaminohexanoic acid;dodecanamide?
The InChIKey is XDHIQLXDCXVVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO.C6H14N2O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;7-4-2-1-3-5(8)6(9)10/h2-11H2,1H3,(H2,13,14);5H,1-4,7-8H2,(H,9,10).
What are the key properties of 2,6-diaminohexanoic acid;dodecanamide?
2,6-diaminohexanoic acid;dodecanamide has a molecular weight of 345.53 g/mol, XLogP of 2.92, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diaminohexanoic acid;dodecanamide is sourced from PubChem (CID 87964138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).