(3R,4R,5S)-2-hexyliminohexane-1,3,4,5-tetrol

C12H25NO4 — CID 87433785

IUPAC(3R,4R,5S)-2-hexyliminohexane-1,3,4,5-tetrol
SMILESCCCCCC/N=C(\CO)[C@@H](O)[C@H](O)[C@H](C)O
InChIInChI=1S/C12H25NO4/c1-3-4-5-6-7-13-10(8-14)12(17)11(16)9(2)15/h9,11-12,14-17H,3-8H2,1-2H3/b13-10+/t9-,11+,12+/m0/s1
InChIKeyBHQRIPNVIOIWCJ-FDCPMHENSA-N
MW247.33 g/mol
LogP0.10
Rot. Bonds9

About (3R,4R,5S)-2-hexyliminohexane-1,3,4,5-tetrol

(3R,4R,5S)-2-hexyliminohexane-1,3,4,5-tetrol (PubChem CID 87433785) has the molecular formula C12H25NO4 and a molecular weight of 247.33 g/mol. Its IUPAC name is (3R,4R,5S)-2-hexyliminohexane-1,3,4,5-tetrol.

Molecular Properties

Compound Name(3R,4R,5S)-2-hexyliminohexane-1,3,4,5-tetrol
PubChem CID87433785
Molecular FormulaC12H25NO4
Molecular Weight247.33 g/mol
Exact Mass247.18
IUPAC Name(3R,4R,5S)-2-hexyliminohexane-1,3,4,5-tetrol
SMILESCCCCCC/N=C(\CO)[C@@H](O)[C@H](O)[C@H](C)O
InChIInChI=1S/C12H25NO4/c1-3-4-5-6-7-13-10(8-14)12(17)11(16)9(2)15/h9,11-12,14-17H,3-8H2,1-2H3/b13-10+/t9-,11+,12+/m0/s1
InChIKeyBHQRIPNVIOIWCJ-FDCPMHENSA-N
XLogP0.10
TPSA93.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3R,4R,5S)-2-hexyliminohexane-1,3,4,5-tetrol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-dodecyl-2-hydroxyethanimidamide
CID 90353251
N-hexadecyl-4-methylpentan-2-imine
CID 102140626
octane;propan-2-ol
CID 160746796
methanediol;nonane
CID 159588378
tridecane-2,3,4-triol
CID 90443062
(2R,3S,4R,5S)-1-pentyliminohexane-2,3,4,5-tetrol
CID 170858132
(5S,6R,7R,8S)-5,6,7,8-tetrahydroxy-3-undecylnonane-2,4-dione
CID 141073991
N'-butylethanimidamide;ethanol;hexane;propan-2-ol
CID 159292943
2-nonyl-1-propan-2-ylguanidine
CID 111034727
1,2,3-trihexylguanidine
CID 173050322
trihydroxy-(N-nonyl-C-phosphonocarbonimidoyl)phosphanium
CID 91932711
N,N,2-trimethyl-N'-pentylpropanimidamide
CID 525910

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-2-hexyliminohexane-1,3,4,5-tetrol?
The IUPAC name of (3R,4R,5S)-2-hexyliminohexane-1,3,4,5-tetrol (CID 87433785) is (3R,4R,5S)-2-hexyliminohexane-1,3,4,5-tetrol.
What is the SMILES notation for (3R,4R,5S)-2-hexyliminohexane-1,3,4,5-tetrol?
The canonical SMILES for (3R,4R,5S)-2-hexyliminohexane-1,3,4,5-tetrol is CCCCCC/N=C(\CO)[C@@H](O)[C@H](O)[C@H](C)O.
What is the InChIKey of (3R,4R,5S)-2-hexyliminohexane-1,3,4,5-tetrol?
The InChIKey is BHQRIPNVIOIWCJ-FDCPMHENSA-N. The full InChI is InChI=1S/C12H25NO4/c1-3-4-5-6-7-13-10(8-14)12(17)11(16)9(2)15/h9,11-12,14-17H,3-8H2,1-2H3/b13-10+/t9-,11+,12+/m0/s1.
What are the key properties of (3R,4R,5S)-2-hexyliminohexane-1,3,4,5-tetrol?
(3R,4R,5S)-2-hexyliminohexane-1,3,4,5-tetrol has a molecular weight of 247.33 g/mol, XLogP of 0.10, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-2-hexyliminohexane-1,3,4,5-tetrol is sourced from PubChem (CID 87433785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).