[bis(hydroxymethyl)amino]methanol;2,6-diaminohexanoic acid

C9H23N3O5 — CID 87708829

IUPAC[bis(hydroxymethyl)amino]methanol;2,6-diaminohexanoic acid
SMILESNCCCCC(N)C(=O)O.OCN(CO)CO
InChIInChI=1S/C6H14N2O2.C3H9NO3/c7-4-2-1-3-5(8)6(9)10;5-1-4(2-6)3-7/h5H,1-4,7-8H2,(H,9,10);5-7H,1-3H2
InChIKeyXUPYVFBZBQNQMV-UHFFFAOYSA-N
MW253.30 g/mol
LogP-2.33
Rot. Bonds8

About [bis(hydroxymethyl)amino]methanol;2,6-diaminohexanoic acid

[bis(hydroxymethyl)amino]methanol;2,6-diaminohexanoic acid (PubChem CID 87708829) has the molecular formula C9H23N3O5 and a molecular weight of 253.30 g/mol. Its IUPAC name is [bis(hydroxymethyl)amino]methanol;2,6-diaminohexanoic acid.

Molecular Properties

Compound Name[bis(hydroxymethyl)amino]methanol;2,6-diaminohexanoic acid
PubChem CID87708829
Molecular FormulaC9H23N3O5
Molecular Weight253.30 g/mol
Exact Mass253.16
IUPAC Name[bis(hydroxymethyl)amino]methanol;2,6-diaminohexanoic acid
SMILESNCCCCC(N)C(=O)O.OCN(CO)CO
InChIInChI=1S/C6H14N2O2.C3H9NO3/c7-4-2-1-3-5(8)6(9)10;5-1-4(2-6)3-7/h5H,1-4,7-8H2,(H,9,10);5-7H,1-3H2
InChIKeyXUPYVFBZBQNQMV-UHFFFAOYSA-N
XLogP-2.33
TPSA153.27 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500253.30
LogP ≤ 5-2.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
2,13-diaminotridecanoic acid
CID 141414897
2,6-diaminohexanoic acid;titanium
CID 174642581
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
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

Frequently Asked Questions

What is the IUPAC name of [bis(hydroxymethyl)amino]methanol;2,6-diaminohexanoic acid?
The IUPAC name of [bis(hydroxymethyl)amino]methanol;2,6-diaminohexanoic acid (CID 87708829) is [bis(hydroxymethyl)amino]methanol;2,6-diaminohexanoic acid.
What is the SMILES notation for [bis(hydroxymethyl)amino]methanol;2,6-diaminohexanoic acid?
The canonical SMILES for [bis(hydroxymethyl)amino]methanol;2,6-diaminohexanoic acid is NCCCCC(N)C(=O)O.OCN(CO)CO.
What is the InChIKey of [bis(hydroxymethyl)amino]methanol;2,6-diaminohexanoic acid?
The InChIKey is XUPYVFBZBQNQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2.C3H9NO3/c7-4-2-1-3-5(8)6(9)10;5-1-4(2-6)3-7/h5H,1-4,7-8H2,(H,9,10);5-7H,1-3H2.
What are the key properties of [bis(hydroxymethyl)amino]methanol;2,6-diaminohexanoic acid?
[bis(hydroxymethyl)amino]methanol;2,6-diaminohexanoic acid has a molecular weight of 253.30 g/mol, XLogP of -2.33, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(hydroxymethyl)amino]methanol;2,6-diaminohexanoic acid is sourced from PubChem (CID 87708829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).