6-[3,7-dimethyloctan-3-yl(sulfinato)amino]-2,6-dimethyloctane

C20H42NO2S- — CID 91802071

IUPAC6-[3,7-dimethyloctan-3-yl(sulfinato)amino]-2,6-dimethyloctane
SMILESCCC(C)(CCCC(C)C)N(S(=O)[O-])C(C)(CC)CCCC(C)C
InChIInChI=1S/C20H43NO2S/c1-9-19(7,15-11-13-17(3)4)21(24(22)23)20(8,10-2)16-12-14-18(5)6/h17-18H,9-16H2,1-8H3,(H,22,23)/p-1
InChIKeyHNQUITHIIGNYIV-UHFFFAOYSA-M
MW360.63 g/mol
LogP6.07
Rot. Bonds13

About 6-[3,7-dimethyloctan-3-yl(sulfinato)amino]-2,6-dimethyloctane

6-[3,7-dimethyloctan-3-yl(sulfinato)amino]-2,6-dimethyloctane (PubChem CID 91802071) has the molecular formula C20H42NO2S- and a molecular weight of 360.63 g/mol. Its IUPAC name is 6-[3,7-dimethyloctan-3-yl(sulfinato)amino]-2,6-dimethyloctane.

Molecular Properties

Compound Name6-[3,7-dimethyloctan-3-yl(sulfinato)amino]-2,6-dimethyloctane
PubChem CID91802071
Molecular FormulaC20H42NO2S-
Molecular Weight360.63 g/mol
Exact Mass360.29
IUPAC Name6-[3,7-dimethyloctan-3-yl(sulfinato)amino]-2,6-dimethyloctane
SMILESCCC(C)(CCCC(C)C)N(S(=O)[O-])C(C)(CC)CCCC(C)C
InChIInChI=1S/C20H43NO2S/c1-9-19(7,15-11-13-17(3)4)21(24(22)23)20(8,10-2)16-12-14-18(5)6/h17-18H,9-16H2,1-8H3,(H,22,23)/p-1
InChIKeyHNQUITHIIGNYIV-UHFFFAOYSA-M
XLogP6.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.63
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3,7-dimethyloctan-3-yl(sulfinato)amino]-2,6-dimethyloctane?
The IUPAC name of 6-[3,7-dimethyloctan-3-yl(sulfinato)amino]-2,6-dimethyloctane (CID 91802071) is 6-[3,7-dimethyloctan-3-yl(sulfinato)amino]-2,6-dimethyloctane.
What is the SMILES notation for 6-[3,7-dimethyloctan-3-yl(sulfinato)amino]-2,6-dimethyloctane?
The canonical SMILES for 6-[3,7-dimethyloctan-3-yl(sulfinato)amino]-2,6-dimethyloctane is CCC(C)(CCCC(C)C)N(S(=O)[O-])C(C)(CC)CCCC(C)C.
What is the InChIKey of 6-[3,7-dimethyloctan-3-yl(sulfinato)amino]-2,6-dimethyloctane?
The InChIKey is HNQUITHIIGNYIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H43NO2S/c1-9-19(7,15-11-13-17(3)4)21(24(22)23)20(8,10-2)16-12-14-18(5)6/h17-18H,9-16H2,1-8H3,(H,22,23)/p-1.
What are the key properties of 6-[3,7-dimethyloctan-3-yl(sulfinato)amino]-2,6-dimethyloctane?
6-[3,7-dimethyloctan-3-yl(sulfinato)amino]-2,6-dimethyloctane has a molecular weight of 360.63 g/mol, XLogP of 6.07, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,7-dimethyloctan-3-yl(sulfinato)amino]-2,6-dimethyloctane is sourced from PubChem (CID 91802071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).