N'-hydroxy-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2,2-dimethylhexanimidamide

C13H29N3O2S — CID 106161774

IUPACN'-hydroxy-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2,2-dimethylhexanimidamide
SMILESCSC(CO)C(C)NCCCCC(C)(C)C(N)=NO
InChIInChI=1S/C13H29N3O2S/c1-10(11(9-17)19-4)15-8-6-5-7-13(2,3)12(14)16-18/h10-11,15,17-18H,5-9H2,1-4H3,(H2,14,16)
InChIKeyVAYKDJDPKRMCAC-UHFFFAOYSA-N
MW291.46 g/mol
LogP1.63
Rot. Bonds10

About N'-hydroxy-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2,2-dimethylhexanimidamide

N'-hydroxy-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2,2-dimethylhexanimidamide (PubChem CID 106161774) has the molecular formula C13H29N3O2S and a molecular weight of 291.46 g/mol. Its IUPAC name is N'-hydroxy-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2,2-dimethylhexanimidamide.

Molecular Properties

Compound NameN'-hydroxy-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2,2-dimethylhexanimidamide
PubChem CID106161774
Molecular FormulaC13H29N3O2S
Molecular Weight291.46 g/mol
Exact Mass291.20
IUPAC NameN'-hydroxy-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2,2-dimethylhexanimidamide
SMILESCSC(CO)C(C)NCCCCC(C)(C)C(N)=NO
InChIInChI=1S/C13H29N3O2S/c1-10(11(9-17)19-4)15-8-6-5-7-13(2,3)12(14)16-18/h10-11,15,17-18H,5-9H2,1-4H3,(H2,14,16)
InChIKeyVAYKDJDPKRMCAC-UHFFFAOYSA-N
XLogP1.63
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 51.63
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'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2,2-dimethylhexanimidamide?
The IUPAC name of N'-hydroxy-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2,2-dimethylhexanimidamide (CID 106161774) is N'-hydroxy-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2,2-dimethylhexanimidamide.
What is the SMILES notation for N'-hydroxy-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2,2-dimethylhexanimidamide?
The canonical SMILES for N'-hydroxy-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2,2-dimethylhexanimidamide is CSC(CO)C(C)NCCCCC(C)(C)C(N)=NO.
What is the InChIKey of N'-hydroxy-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2,2-dimethylhexanimidamide?
The InChIKey is VAYKDJDPKRMCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O2S/c1-10(11(9-17)19-4)15-8-6-5-7-13(2,3)12(14)16-18/h10-11,15,17-18H,5-9H2,1-4H3,(H2,14,16).
What are the key properties of N'-hydroxy-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2,2-dimethylhexanimidamide?
N'-hydroxy-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2,2-dimethylhexanimidamide has a molecular weight of 291.46 g/mol, XLogP of 1.63, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2,2-dimethylhexanimidamide is sourced from PubChem (CID 106161774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).