N-[(3-hexyl-2-methylnonadecan-2-yl)-methylamino]-N-methylthiohydroxylamine

C28H60N2S — CID 138811165

IUPACN-[(3-hexyl-2-methylnonadecan-2-yl)-methylamino]-N-methylthiohydroxylamine
SMILESCCCCCCCCCCCCCCCCC(CCCCCC)C(C)(C)N(C)N(C)S
InChIInChI=1S/C28H60N2S/c1-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-27(25-23-12-10-8-2)28(3,4)29(5)30(6)31/h27,31H,7-26H2,1-6H3
InChIKeyWGHPTRNARSYCLO-UHFFFAOYSA-N
MW456.87 g/mol
LogP9.85
Rot. Bonds23

About N-[(3-hexyl-2-methylnonadecan-2-yl)-methylamino]-N-methylthiohydroxylamine

N-[(3-hexyl-2-methylnonadecan-2-yl)-methylamino]-N-methylthiohydroxylamine (PubChem CID 138811165) has the molecular formula C28H60N2S and a molecular weight of 456.87 g/mol. Its IUPAC name is N-[(3-hexyl-2-methylnonadecan-2-yl)-methylamino]-N-methylthiohydroxylamine.

Molecular Properties

Compound NameN-[(3-hexyl-2-methylnonadecan-2-yl)-methylamino]-N-methylthiohydroxylamine
PubChem CID138811165
Molecular FormulaC28H60N2S
Molecular Weight456.87 g/mol
Exact Mass456.45
IUPAC NameN-[(3-hexyl-2-methylnonadecan-2-yl)-methylamino]-N-methylthiohydroxylamine
SMILESCCCCCCCCCCCCCCCCC(CCCCCC)C(C)(C)N(C)N(C)S
InChIInChI=1S/C28H60N2S/c1-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-27(25-23-12-10-8-2)28(3,4)29(5)30(6)31/h27,31H,7-26H2,1-6H3
InChIKeyWGHPTRNARSYCLO-UHFFFAOYSA-N
XLogP9.85
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.87
LogP ≤ 59.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 89005835
4-tert-butyldecane-1-thiol
CID 88900785
2-N,2-N,2-trimethylnonane-2,3-diamine
CID 79053375
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9-tert-butyl-14-octyldocosane
CID 166495626

Frequently Asked Questions

What is the IUPAC name of N-[(3-hexyl-2-methylnonadecan-2-yl)-methylamino]-N-methylthiohydroxylamine?
The IUPAC name of N-[(3-hexyl-2-methylnonadecan-2-yl)-methylamino]-N-methylthiohydroxylamine (CID 138811165) is N-[(3-hexyl-2-methylnonadecan-2-yl)-methylamino]-N-methylthiohydroxylamine.
What is the SMILES notation for N-[(3-hexyl-2-methylnonadecan-2-yl)-methylamino]-N-methylthiohydroxylamine?
The canonical SMILES for N-[(3-hexyl-2-methylnonadecan-2-yl)-methylamino]-N-methylthiohydroxylamine is CCCCCCCCCCCCCCCCC(CCCCCC)C(C)(C)N(C)N(C)S.
What is the InChIKey of N-[(3-hexyl-2-methylnonadecan-2-yl)-methylamino]-N-methylthiohydroxylamine?
The InChIKey is WGHPTRNARSYCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H60N2S/c1-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-27(25-23-12-10-8-2)28(3,4)29(5)30(6)31/h27,31H,7-26H2,1-6H3.
What are the key properties of N-[(3-hexyl-2-methylnonadecan-2-yl)-methylamino]-N-methylthiohydroxylamine?
N-[(3-hexyl-2-methylnonadecan-2-yl)-methylamino]-N-methylthiohydroxylamine has a molecular weight of 456.87 g/mol, XLogP of 9.85, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hexyl-2-methylnonadecan-2-yl)-methylamino]-N-methylthiohydroxylamine is sourced from PubChem (CID 138811165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).