cyclohexane-1,2,3,4,5,6-hexol;2,6-diaminohexanoic acid

C12H26N2O8 — CID 141398143

IUPACcyclohexane-1,2,3,4,5,6-hexol;2,6-diaminohexanoic acid
SMILESNCCCCC(N)C(=O)O.OC1C(O)C(O)C(O)C(O)C1O
InChIInChI=1S/C6H14N2O2.C6H12O6/c7-4-2-1-3-5(8)6(9)10;7-1-2(8)4(10)6(12)5(11)3(1)9/h5H,1-4,7-8H2,(H,9,10);1-12H
InChIKeyAQXBXAHSCZJWBC-UHFFFAOYSA-N
MW326.35 g/mol
LogP-4.31
Rot. Bonds5

About cyclohexane-1,2,3,4,5,6-hexol;2,6-diaminohexanoic acid

cyclohexane-1,2,3,4,5,6-hexol;2,6-diaminohexanoic acid (PubChem CID 141398143) has the molecular formula C12H26N2O8 and a molecular weight of 326.35 g/mol. Its IUPAC name is cyclohexane-1,2,3,4,5,6-hexol;2,6-diaminohexanoic acid.

Molecular Properties

Compound Namecyclohexane-1,2,3,4,5,6-hexol;2,6-diaminohexanoic acid
PubChem CID141398143
Molecular FormulaC12H26N2O8
Molecular Weight326.35 g/mol
Exact Mass326.17
IUPAC Namecyclohexane-1,2,3,4,5,6-hexol;2,6-diaminohexanoic acid
SMILESNCCCCC(N)C(=O)O.OC1C(O)C(O)C(O)C(O)C1O
InChIInChI=1S/C6H14N2O2.C6H12O6/c7-4-2-1-3-5(8)6(9)10;7-1-2(8)4(10)6(12)5(11)3(1)9/h5H,1-4,7-8H2,(H,9,10);1-12H
InChIKeyAQXBXAHSCZJWBC-UHFFFAOYSA-N
XLogP-4.31
TPSA210.72 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.35
LogP ≤ 5-4.31
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-bis(15N)(azanyl)hexanoic acid;dihydrochloride
CID 163409206
(2S)-2,6-diaminohexanoic acid;pentane-1,5-diamine
CID 87328180
(2S)-2,6-diaminohexanoic acid;gold
CID 174858889

Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,2,3,4,5,6-hexol;2,6-diaminohexanoic acid?
The IUPAC name of cyclohexane-1,2,3,4,5,6-hexol;2,6-diaminohexanoic acid (CID 141398143) is cyclohexane-1,2,3,4,5,6-hexol;2,6-diaminohexanoic acid.
What is the SMILES notation for cyclohexane-1,2,3,4,5,6-hexol;2,6-diaminohexanoic acid?
The canonical SMILES for cyclohexane-1,2,3,4,5,6-hexol;2,6-diaminohexanoic acid is NCCCCC(N)C(=O)O.OC1C(O)C(O)C(O)C(O)C1O.
What is the InChIKey of cyclohexane-1,2,3,4,5,6-hexol;2,6-diaminohexanoic acid?
The InChIKey is AQXBXAHSCZJWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2.C6H12O6/c7-4-2-1-3-5(8)6(9)10;7-1-2(8)4(10)6(12)5(11)3(1)9/h5H,1-4,7-8H2,(H,9,10);1-12H.
What are the key properties of cyclohexane-1,2,3,4,5,6-hexol;2,6-diaminohexanoic acid?
cyclohexane-1,2,3,4,5,6-hexol;2,6-diaminohexanoic acid has a molecular weight of 326.35 g/mol, XLogP of -4.31, 5 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,2,3,4,5,6-hexol;2,6-diaminohexanoic acid is sourced from PubChem (CID 141398143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).