2-methyl-6-[6-methylheptan-2-yl(sulfinato)amino]heptane

C16H34NO2S- — CID 90709848

IUPAC2-methyl-6-[6-methylheptan-2-yl(sulfinato)amino]heptane
SMILESCC(C)CCCC(C)N(C(C)CCCC(C)C)S(=O)[O-]
InChIInChI=1S/C16H35NO2S/c1-13(2)9-7-11-15(5)17(20(18)19)16(6)12-8-10-14(3)4/h13-16H,7-12H2,1-6H3,(H,18,19)/p-1
InChIKeyJMVCMPMUYWNNGU-UHFFFAOYSA-M
MW304.52 g/mol
LogP4.51
Rot. Bonds11

About 2-methyl-6-[6-methylheptan-2-yl(sulfinato)amino]heptane

2-methyl-6-[6-methylheptan-2-yl(sulfinato)amino]heptane (PubChem CID 90709848) has the molecular formula C16H34NO2S- and a molecular weight of 304.52 g/mol. Its IUPAC name is 2-methyl-6-[6-methylheptan-2-yl(sulfinato)amino]heptane.

Molecular Properties

Compound Name2-methyl-6-[6-methylheptan-2-yl(sulfinato)amino]heptane
PubChem CID90709848
Molecular FormulaC16H34NO2S-
Molecular Weight304.52 g/mol
Exact Mass304.23
IUPAC Name2-methyl-6-[6-methylheptan-2-yl(sulfinato)amino]heptane
SMILESCC(C)CCCC(C)N(C(C)CCCC(C)C)S(=O)[O-]
InChIInChI=1S/C16H35NO2S/c1-13(2)9-7-11-15(5)17(20(18)19)16(6)12-8-10-14(3)4/h13-16H,7-12H2,1-6H3,(H,18,19)/p-1
InChIKeyJMVCMPMUYWNNGU-UHFFFAOYSA-M
XLogP4.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.52
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[ethyl(sulfinato)amino]-4-methylpentane
CID 57195346
6-[3,7-dimethyloctan-3-yl(sulfinato)amino]-2,6-dimethyloctane
CID 91802071
3-[pentan-3-yl(sulfinato)amino]pentane
CID 90702222
6-methyl-1-(sulfinatoamino)heptane
CID 22376959
10-methylundecane-1-sulfinate
CID 175520808
1-chloro-1-[1-chlorohexyl(sulfinato)amino]hexane
CID 23320298
2-(3-methylbutylamino)ethanesulfinate
CID 153179364
nonane-3,7-disulfinate
CID 57226459
N-ethyl-N,7-dimethyloctan-2-amine
CID 123377571
2-N,6-N-dimethyl-2-N,6-N-dioxidoheptane-2,6-diamine
CID 163872059
2,22-dimethyltricosane
CID 58100191
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[6-methylheptan-2-yl(sulfinato)amino]heptane?
The IUPAC name of 2-methyl-6-[6-methylheptan-2-yl(sulfinato)amino]heptane (CID 90709848) is 2-methyl-6-[6-methylheptan-2-yl(sulfinato)amino]heptane.
What is the SMILES notation for 2-methyl-6-[6-methylheptan-2-yl(sulfinato)amino]heptane?
The canonical SMILES for 2-methyl-6-[6-methylheptan-2-yl(sulfinato)amino]heptane is CC(C)CCCC(C)N(C(C)CCCC(C)C)S(=O)[O-].
What is the InChIKey of 2-methyl-6-[6-methylheptan-2-yl(sulfinato)amino]heptane?
The InChIKey is JMVCMPMUYWNNGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H35NO2S/c1-13(2)9-7-11-15(5)17(20(18)19)16(6)12-8-10-14(3)4/h13-16H,7-12H2,1-6H3,(H,18,19)/p-1.
What are the key properties of 2-methyl-6-[6-methylheptan-2-yl(sulfinato)amino]heptane?
2-methyl-6-[6-methylheptan-2-yl(sulfinato)amino]heptane has a molecular weight of 304.52 g/mol, XLogP of 4.51, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[6-methylheptan-2-yl(sulfinato)amino]heptane is sourced from PubChem (CID 90709848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).