2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid

C6H14N2O2 — CID 155890004

IUPAC2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
SMILESN[13CH2][13CH2][13CH2][13CH2][13CH](N)[13C](=O)O
InChIInChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKeyKDXKERNSBIXSRK-IDEBNGHGSA-N
MW152.14 g/mol
LogP-0.47
Rot. Bonds5

About 2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid

2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid (PubChem CID 155890004) has the molecular formula C6H14N2O2 and a molecular weight of 152.14 g/mol. Its IUPAC name is 2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid.

Molecular Properties

Compound Name2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
PubChem CID155890004
Molecular FormulaC6H14N2O2
Molecular Weight152.14 g/mol
Exact Mass152.13
IUPAC Name2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
SMILESN[13CH2][13CH2][13CH2][13CH2][13CH](N)[13C](=O)O
InChIInChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKeyKDXKERNSBIXSRK-IDEBNGHGSA-N
XLogP-0.47
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.14
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
2,6-diaminohexanoic acid;titanium
CID 174642581
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
2,13-diaminotridecanoic acid
CID 141414897
CID 158432126
CID 158432126
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084
sodium 2,6-diaminohexanoic acid
CID 18320454
(2S)-2,6-diaminohexanoic acid;pentane-1,5-diamine
CID 87328180
(2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride
CID 163409206
2-amino-6-(15N)azanylhexanoic acid;dihydrochloride
CID 45157533
(2S)-2,6-diaminohexanoic acid;gold
CID 174858889

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid?
The IUPAC name of 2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid (CID 155890004) is 2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid.
What is the SMILES notation for 2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid?
The canonical SMILES for 2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid is N[13CH2][13CH2][13CH2][13CH2][13CH](N)[13C](=O)O.
What is the InChIKey of 2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid?
The InChIKey is KDXKERNSBIXSRK-IDEBNGHGSA-N. The full InChI is InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/i1+1,2+1,3+1,4+1,5+1,6+1.
What are the key properties of 2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid?
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid has a molecular weight of 152.14 g/mol, XLogP of -0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid is sourced from PubChem (CID 155890004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).