2-(4-aminobutyl)guanidine;(3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one

C11H26N4O6 — CID 118238847

IUPAC2-(4-aminobutyl)guanidine;(3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one
SMILESNCCCCN=C(N)N.O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C6H12O6.C5H14N4/c7-1-3(9)5(11)6(12)4(10)2-8;6-3-1-2-4-9-5(7)8/h3,5-9,11-12H,1-2H2;1-4,6H2,(H4,7,8,9)/t3-,5+,6+;/m0./s1
InChIKeyHAYIPGJRYFKZQO-SRIMBOTKSA-N
MW310.35 g/mol
LogP-4.38
Rot. Bonds9

About 2-(4-aminobutyl)guanidine;(3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one

2-(4-aminobutyl)guanidine;(3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one (PubChem CID 118238847) has the molecular formula C11H26N4O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-(4-aminobutyl)guanidine;(3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one.

Molecular Properties

Compound Name2-(4-aminobutyl)guanidine;(3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one
PubChem CID118238847
Molecular FormulaC11H26N4O6
Molecular Weight310.35 g/mol
Exact Mass310.19
IUPAC Name2-(4-aminobutyl)guanidine;(3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one
SMILESNCCCCN=C(N)N.O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C6H12O6.C5H14N4/c7-1-3(9)5(11)6(12)4(10)2-8;6-3-1-2-4-9-5(7)8/h3,5-9,11-12H,1-2H2;1-4,6H2,(H4,7,8,9)/t3-,5+,6+;/m0./s1
InChIKeyHAYIPGJRYFKZQO-SRIMBOTKSA-N
XLogP-4.38
TPSA208.64 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.35
LogP ≤ 5-4.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

carbamic acid;1,3,4,5,6-pentahydroxyhexan-2-one
CID 174808782
1,3,4,5,6-pentahydroxyhexan-2-one
CID 174437869
(3S,4R,5R)-1,3,4,5,6-pentahydroxy(2,5-13C2)hexan-2-one
CID 131873541
iron(3+);bis((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)
CID 157392156
azane;1,3,4,5,6-pentahydroxyhexan-2-one
CID 22315777
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87261503
2-(4-aminobutyl)guanidine
CID 22560045
(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;prop-2-enamide
CID 87643874
acetic acid;2-(22-aminodocosyl)guanidine
CID 172684363
2-(4-aminobutyl)guanidine;sulfuric acid
CID 2794990
2-amino-5-(diaminomethylideneamino)pentanoic acid;2,3,4,5,6-pentahydroxyhexanoic acid
CID 78121986
(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;zirconium(4+);tetraacetate
CID 22810842

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutyl)guanidine;(3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one?
The IUPAC name of 2-(4-aminobutyl)guanidine;(3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one (CID 118238847) is 2-(4-aminobutyl)guanidine;(3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one.
What is the SMILES notation for 2-(4-aminobutyl)guanidine;(3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one?
The canonical SMILES for 2-(4-aminobutyl)guanidine;(3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one is NCCCCN=C(N)N.O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)CO.
What is the InChIKey of 2-(4-aminobutyl)guanidine;(3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one?
The InChIKey is HAYIPGJRYFKZQO-SRIMBOTKSA-N. The full InChI is InChI=1S/C6H12O6.C5H14N4/c7-1-3(9)5(11)6(12)4(10)2-8;6-3-1-2-4-9-5(7)8/h3,5-9,11-12H,1-2H2;1-4,6H2,(H4,7,8,9)/t3-,5+,6+;/m0./s1.
What are the key properties of 2-(4-aminobutyl)guanidine;(3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one?
2-(4-aminobutyl)guanidine;(3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one has a molecular weight of 310.35 g/mol, XLogP of -4.38, 9 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutyl)guanidine;(3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one is sourced from PubChem (CID 118238847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).