N'-(1-amino-6,7-dihydroxyoctyl)ethanimidamide;hydrate

C10H25N3O3 — CID 85452180

IUPACN'-(1-amino-6,7-dihydroxyoctyl)ethanimidamide;hydrate
SMILESCC(N)=NC(N)CCCCC(O)C(C)O.O
InChIInChI=1S/C10H23N3O2.H2O/c1-7(14)9(15)5-3-4-6-10(12)13-8(2)11;/h7,9-10,14-15H,3-6,12H2,1-2H3,(H2,11,13);1H2
InChIKeyJZJAZCYPIZVXCF-UHFFFAOYSA-N
MW235.33 g/mol
LogP-0.87
Rot. Bonds7

About N'-(1-amino-6,7-dihydroxyoctyl)ethanimidamide;hydrate

N'-(1-amino-6,7-dihydroxyoctyl)ethanimidamide;hydrate (PubChem CID 85452180) has the molecular formula C10H25N3O3 and a molecular weight of 235.33 g/mol. Its IUPAC name is N'-(1-amino-6,7-dihydroxyoctyl)ethanimidamide;hydrate.

Molecular Properties

Compound NameN'-(1-amino-6,7-dihydroxyoctyl)ethanimidamide;hydrate
PubChem CID85452180
Molecular FormulaC10H25N3O3
Molecular Weight235.33 g/mol
Exact Mass235.19
IUPAC NameN'-(1-amino-6,7-dihydroxyoctyl)ethanimidamide;hydrate
SMILESCC(N)=NC(N)CCCCC(O)C(C)O.O
InChIInChI=1S/C10H23N3O2.H2O/c1-7(14)9(15)5-3-4-6-10(12)13-8(2)11;/h7,9-10,14-15H,3-6,12H2,1-2H3,(H2,11,13);1H2
InChIKeyJZJAZCYPIZVXCF-UHFFFAOYSA-N
XLogP-0.87
TPSA136.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

(2R,3S)-dodecane-2,3-diol
CID 163394646
octane-2,3-diol;hydrochloride
CID 175007054
N'-[1-amino-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pentyl]ethanimidamide
CID 70269935
acetic acid;pentadecane-2,3-diol
CID 175167474
dec-9-ene-2,3-diol
CID 107008756
(10R,11R)-10,11-dihydroxydodecanoic acid
CID 91394357
3-aminooctan-2-ol
CID 14271184
hexane-2,3-diol
CID 159913798
6-methylheptane-2,3-diol
CID 57080591
2-aminotetradecan-3-ol
CID 10198494
(2S,3S)-2-aminoundecan-3-ol
CID 132514193
3-aminoicosan-2-ol
CID 19964089

Frequently Asked Questions

What is the IUPAC name of N'-(1-amino-6,7-dihydroxyoctyl)ethanimidamide;hydrate?
The IUPAC name of N'-(1-amino-6,7-dihydroxyoctyl)ethanimidamide;hydrate (CID 85452180) is N'-(1-amino-6,7-dihydroxyoctyl)ethanimidamide;hydrate.
What is the SMILES notation for N'-(1-amino-6,7-dihydroxyoctyl)ethanimidamide;hydrate?
The canonical SMILES for N'-(1-amino-6,7-dihydroxyoctyl)ethanimidamide;hydrate is CC(N)=NC(N)CCCCC(O)C(C)O.O.
What is the InChIKey of N'-(1-amino-6,7-dihydroxyoctyl)ethanimidamide;hydrate?
The InChIKey is JZJAZCYPIZVXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N3O2.H2O/c1-7(14)9(15)5-3-4-6-10(12)13-8(2)11;/h7,9-10,14-15H,3-6,12H2,1-2H3,(H2,11,13);1H2.
What are the key properties of N'-(1-amino-6,7-dihydroxyoctyl)ethanimidamide;hydrate?
N'-(1-amino-6,7-dihydroxyoctyl)ethanimidamide;hydrate has a molecular weight of 235.33 g/mol, XLogP of -0.87, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-amino-6,7-dihydroxyoctyl)ethanimidamide;hydrate is sourced from PubChem (CID 85452180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).