hexane;3-methanidyl-4-methylhexane

C14H28 — CID 158584356

IUPAChexane;3-methanidyl-4-methylhexane
SMILES[CH2+]C(CC)C([CH2-])CC.[CH2+]CCCC[CH2-]
InChIInChI=1S/C8H16.C6H12/c1-5-7(3)8(4)6-2;1-3-5-6-4-2/h7-8H,3-6H2,1-2H3;1-6H2
InChIKeyHTQGNGUOLDDVAW-UHFFFAOYSA-N
MW196.38 g/mol
LogP4.92
Rot. Bonds6

About hexane;3-methanidyl-4-methylhexane

hexane;3-methanidyl-4-methylhexane (PubChem CID 158584356) has the molecular formula C14H28 and a molecular weight of 196.38 g/mol. Its IUPAC name is hexane;3-methanidyl-4-methylhexane.

Molecular Properties

Compound Namehexane;3-methanidyl-4-methylhexane
PubChem CID158584356
Molecular FormulaC14H28
Molecular Weight196.38 g/mol
Exact Mass196.22
IUPAC Namehexane;3-methanidyl-4-methylhexane
SMILES[CH2+]C(CC)C([CH2-])CC.[CH2+]CCCC[CH2-]
InChIInChI=1S/C8H16.C6H12/c1-5-7(3)8(4)6-2;1-3-5-6-4-2/h7-8H,3-6H2,1-2H3;1-6H2
InChIKeyHTQGNGUOLDDVAW-UHFFFAOYSA-N
XLogP4.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.38
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

CID 101358677
CID 101358677
dimagnesium;3,4-dimethanidylhexane;dibromide
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CID 87743640
carbanide;gadolinium(2+);pentane
CID 174464461
heptadecane
CID 156905849
hexane;uranium
CID 163483777
decane;ethanol;titanium
CID 141397996
magnesium;hydride;nonane;titanium;dihydrochloride
CID 175386787

Frequently Asked Questions

What is the IUPAC name of hexane;3-methanidyl-4-methylhexane?
The IUPAC name of hexane;3-methanidyl-4-methylhexane (CID 158584356) is hexane;3-methanidyl-4-methylhexane.
What is the SMILES notation for hexane;3-methanidyl-4-methylhexane?
The canonical SMILES for hexane;3-methanidyl-4-methylhexane is [CH2+]C(CC)C([CH2-])CC.[CH2+]CCCC[CH2-].
What is the InChIKey of hexane;3-methanidyl-4-methylhexane?
The InChIKey is HTQGNGUOLDDVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16.C6H12/c1-5-7(3)8(4)6-2;1-3-5-6-4-2/h7-8H,3-6H2,1-2H3;1-6H2.
What are the key properties of hexane;3-methanidyl-4-methylhexane?
hexane;3-methanidyl-4-methylhexane has a molecular weight of 196.38 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;3-methanidyl-4-methylhexane is sourced from PubChem (CID 158584356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).