sulfuric acid;trans-(1R,2R)-2-(cyclohexylmethyl)cyclohexan-1-amine

C13H27NO4S — CID 3063995

IUPACsulfuric acid;trans-(1R,2R)-2-(cyclohexylmethyl)cyclohexan-1-amine
SMILESN[C@@H]1CCCC[C@@H]1CC1CCCCC1.O=S(=O)(O)O
InChIInChI=1S/C13H25N.H2O4S/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11;1-5(2,3)4/h11-13H,1-10,14H2;(H2,1,2,3,4)/t12-,13-;/m1./s1
InChIKeyWHVHEUFDRZMJNI-OJERSXHUSA-N
MW293.43 g/mol
LogP2.82
Rot. Bonds2

About sulfuric acid;trans-(1R,2R)-2-(cyclohexylmethyl)cyclohexan-1-amine

sulfuric acid;trans-(1R,2R)-2-(cyclohexylmethyl)cyclohexan-1-amine (PubChem CID 3063995) has the molecular formula C13H27NO4S and a molecular weight of 293.43 g/mol. Its IUPAC name is sulfuric acid;trans-(1R,2R)-2-(cyclohexylmethyl)cyclohexan-1-amine.

Molecular Properties

Compound Namesulfuric acid;trans-(1R,2R)-2-(cyclohexylmethyl)cyclohexan-1-amine
PubChem CID3063995
Molecular FormulaC13H27NO4S
Molecular Weight293.43 g/mol
Exact Mass293.17
IUPAC Namesulfuric acid;trans-(1R,2R)-2-(cyclohexylmethyl)cyclohexan-1-amine
SMILESN[C@@H]1CCCC[C@@H]1CC1CCCCC1.O=S(=O)(O)O
InChIInChI=1S/C13H25N.H2O4S/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11;1-5(2,3)4/h11-13H,1-10,14H2;(H2,1,2,3,4)/t12-,13-;/m1./s1
InChIKeyWHVHEUFDRZMJNI-OJERSXHUSA-N
XLogP2.82
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sulfuric acid;trans-(1R,2R)-2-(cyclohexylmethyl)cyclohexan-1-amine?
The IUPAC name of sulfuric acid;trans-(1R,2R)-2-(cyclohexylmethyl)cyclohexan-1-amine (CID 3063995) is sulfuric acid;trans-(1R,2R)-2-(cyclohexylmethyl)cyclohexan-1-amine.
What is the SMILES notation for sulfuric acid;trans-(1R,2R)-2-(cyclohexylmethyl)cyclohexan-1-amine?
The canonical SMILES for sulfuric acid;trans-(1R,2R)-2-(cyclohexylmethyl)cyclohexan-1-amine is N[C@@H]1CCCC[C@@H]1CC1CCCCC1.O=S(=O)(O)O.
What is the InChIKey of sulfuric acid;trans-(1R,2R)-2-(cyclohexylmethyl)cyclohexan-1-amine?
The InChIKey is WHVHEUFDRZMJNI-OJERSXHUSA-N. The full InChI is InChI=1S/C13H25N.H2O4S/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11;1-5(2,3)4/h11-13H,1-10,14H2;(H2,1,2,3,4)/t12-,13-;/m1./s1.
What are the key properties of sulfuric acid;trans-(1R,2R)-2-(cyclohexylmethyl)cyclohexan-1-amine?
sulfuric acid;trans-(1R,2R)-2-(cyclohexylmethyl)cyclohexan-1-amine has a molecular weight of 293.43 g/mol, XLogP of 2.82, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sulfuric acid;trans-(1R,2R)-2-(cyclohexylmethyl)cyclohexan-1-amine is sourced from PubChem (CID 3063995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).