bis(1-ethynylcyclohexan-1-amine);sulfuric acid

C16H28N2O4S — CID 163330819

IUPACbis(1-ethynylcyclohexan-1-amine);sulfuric acid
SMILESC#CC1(N)CCCCC1.C#CC1(N)CCCCC1.O=S(=O)(O)O
InChIInChI=1S/2C8H13N.H2O4S/c2*1-2-8(9)6-4-3-5-7-8;1-5(2,3)4/h2*1H,3-7,9H2;(H2,1,2,3,4)
InChIKeyFJVLFFHHYIDQSR-UHFFFAOYSA-N
MW344.48 g/mol
LogP1.91
Rot. Bonds

About bis(1-ethynylcyclohexan-1-amine);sulfuric acid

bis(1-ethynylcyclohexan-1-amine);sulfuric acid (PubChem CID 163330819) has the molecular formula C16H28N2O4S and a molecular weight of 344.48 g/mol. Its IUPAC name is bis(1-ethynylcyclohexan-1-amine);sulfuric acid.

Molecular Properties

Compound Namebis(1-ethynylcyclohexan-1-amine);sulfuric acid
PubChem CID163330819
Molecular FormulaC16H28N2O4S
Molecular Weight344.48 g/mol
Exact Mass344.18
IUPAC Namebis(1-ethynylcyclohexan-1-amine);sulfuric acid
SMILESC#CC1(N)CCCCC1.C#CC1(N)CCCCC1.O=S(=O)(O)O
InChIInChI=1S/2C8H13N.H2O4S/c2*1-2-8(9)6-4-3-5-7-8;1-5(2,3)4/h2*1H,3-7,9H2;(H2,1,2,3,4)
InChIKeyFJVLFFHHYIDQSR-UHFFFAOYSA-N
XLogP1.91
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

cyclobutane;phosphane;sulfuric acid
CID 174420693
1-(1-aminocyclohexyl)sulfonylcyclohexan-1-amine
CID 20526127
1-ethynylcyclohexan-1-ol;platinum(2+)
CID 23175181
1-methylsulfonylcycloheptan-1-amine
CID 62473091
1-(1-aminocyclopentyl)but-3-yn-1-one
CID 116558666
1-ethynyl-1-methylsulfonylcyclobutane
CID 155977808
1-(1-aminocyclohexyl)-3-methylsulfonylpropan-1-one
CID 116550603
carbonic acid;cyclohexane-1,1-diamine
CID 175516465
1-bromo-1-ethynylcyclohexane
CID 12617762
hydroxylamine;sulfuric acid
CID 173362225
1-aminocyclohenicosane-1-carboxylic acid
CID 101359672
1-ethynyl-1-methylcyclononane;methane
CID 158932279

Frequently Asked Questions

What is the IUPAC name of bis(1-ethynylcyclohexan-1-amine);sulfuric acid?
The IUPAC name of bis(1-ethynylcyclohexan-1-amine);sulfuric acid (CID 163330819) is bis(1-ethynylcyclohexan-1-amine);sulfuric acid.
What is the SMILES notation for bis(1-ethynylcyclohexan-1-amine);sulfuric acid?
The canonical SMILES for bis(1-ethynylcyclohexan-1-amine);sulfuric acid is C#CC1(N)CCCCC1.C#CC1(N)CCCCC1.O=S(=O)(O)O.
What is the InChIKey of bis(1-ethynylcyclohexan-1-amine);sulfuric acid?
The InChIKey is FJVLFFHHYIDQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H13N.H2O4S/c2*1-2-8(9)6-4-3-5-7-8;1-5(2,3)4/h2*1H,3-7,9H2;(H2,1,2,3,4).
What are the key properties of bis(1-ethynylcyclohexan-1-amine);sulfuric acid?
bis(1-ethynylcyclohexan-1-amine);sulfuric acid has a molecular weight of 344.48 g/mol, XLogP of 1.91, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethynylcyclohexan-1-amine);sulfuric acid is sourced from PubChem (CID 163330819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).