3-methyl-3-[3-methylheptan-3-yl(sulfino)amino]heptane

C16H35NO2S — CID 91184478

IUPAC3-methyl-3-[3-methylheptan-3-yl(sulfino)amino]heptane
SMILESCCCCC(C)(CC)N(S(=O)O)C(C)(CC)CCCC
InChIInChI=1S/C16H35NO2S/c1-7-11-13-15(5,9-3)17(20(18)19)16(6,10-4)14-12-8-2/h7-14H2,1-6H3,(H,18,19)
InChIKeyDKIOCNYCZRSDKU-UHFFFAOYSA-N
MW305.53 g/mol
LogP5.14
Rot. Bonds11

About 3-methyl-3-[3-methylheptan-3-yl(sulfino)amino]heptane

3-methyl-3-[3-methylheptan-3-yl(sulfino)amino]heptane (PubChem CID 91184478) has the molecular formula C16H35NO2S and a molecular weight of 305.53 g/mol. Its IUPAC name is 3-methyl-3-[3-methylheptan-3-yl(sulfino)amino]heptane.

Molecular Properties

Compound Name3-methyl-3-[3-methylheptan-3-yl(sulfino)amino]heptane
PubChem CID91184478
Molecular FormulaC16H35NO2S
Molecular Weight305.53 g/mol
Exact Mass305.24
IUPAC Name3-methyl-3-[3-methylheptan-3-yl(sulfino)amino]heptane
SMILESCCCCC(C)(CC)N(S(=O)O)C(C)(CC)CCCC
InChIInChI=1S/C16H35NO2S/c1-7-11-13-15(5,9-3)17(20(18)19)16(6,10-4)14-12-8-2/h7-14H2,1-6H3,(H,18,19)
InChIKeyDKIOCNYCZRSDKU-UHFFFAOYSA-N
XLogP5.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.53
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-[3,7-dimethyloctan-3-yl(sulfinato)amino]-2,6-dimethyloctane
CID 91802071
3-[ethyl(sulfino)amino]-3-methylpentane
CID 22179182
3-ethyl-3-[(3-ethyl-2,2-dimethylpentan-3-yl)-sulfinoamino]-2,2-dimethylpentane
CID 91206934
N-ethyl-N,3-dimethylheptan-3-amine
CID 123202757
butan-1-ol;sulfurous acid
CID 88820964
2-methyl-2-methylsulfinylhexane
CID 89314102
2-butyl-2-methylhexanoic acid
CID 15930803
2-methylhexane-2-sulfinamide
CID 123826931
N-acetyl-N-(3-methylhexan-3-yl)acetamide
CID 89349857
azane;2,6-dibutyl-2,6-dimethylheptanedioic acid
CID 173344121
pentane-1,1,1-tricarboxylic acid
CID 19386814
2-methyl-2-[2-(sulfinoamino)ethyl]hexanoic acid
CID 167238179

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[3-methylheptan-3-yl(sulfino)amino]heptane?
The IUPAC name of 3-methyl-3-[3-methylheptan-3-yl(sulfino)amino]heptane (CID 91184478) is 3-methyl-3-[3-methylheptan-3-yl(sulfino)amino]heptane.
What is the SMILES notation for 3-methyl-3-[3-methylheptan-3-yl(sulfino)amino]heptane?
The canonical SMILES for 3-methyl-3-[3-methylheptan-3-yl(sulfino)amino]heptane is CCCCC(C)(CC)N(S(=O)O)C(C)(CC)CCCC.
What is the InChIKey of 3-methyl-3-[3-methylheptan-3-yl(sulfino)amino]heptane?
The InChIKey is DKIOCNYCZRSDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35NO2S/c1-7-11-13-15(5,9-3)17(20(18)19)16(6,10-4)14-12-8-2/h7-14H2,1-6H3,(H,18,19).
What are the key properties of 3-methyl-3-[3-methylheptan-3-yl(sulfino)amino]heptane?
3-methyl-3-[3-methylheptan-3-yl(sulfino)amino]heptane has a molecular weight of 305.53 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[3-methylheptan-3-yl(sulfino)amino]heptane is sourced from PubChem (CID 91184478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).