4-heptylcyclohexan-1-amine;sulfuric acid

C13H29NO4S — CID 54606930

IUPAC4-heptylcyclohexan-1-amine;sulfuric acid
SMILESCCCCCCCC1CCC(N)CC1.O=S(=O)(O)O
InChIInChI=1S/C13H27N.H2O4S/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12;1-5(2,3)4/h12-13H,2-11,14H2,1H3;(H2,1,2,3,4)
InChIKeyFRKXEMKJGMJWJH-UHFFFAOYSA-N
MW295.44 g/mol
LogP3.21
Rot. Bonds6

About 4-heptylcyclohexan-1-amine;sulfuric acid

4-heptylcyclohexan-1-amine;sulfuric acid (PubChem CID 54606930) has the molecular formula C13H29NO4S and a molecular weight of 295.44 g/mol. Its IUPAC name is 4-heptylcyclohexan-1-amine;sulfuric acid.

Molecular Properties

Compound Name4-heptylcyclohexan-1-amine;sulfuric acid
PubChem CID54606930
Molecular FormulaC13H29NO4S
Molecular Weight295.44 g/mol
Exact Mass295.18
IUPAC Name4-heptylcyclohexan-1-amine;sulfuric acid
SMILESCCCCCCCC1CCC(N)CC1.O=S(=O)(O)O
InChIInChI=1S/C13H27N.H2O4S/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12;1-5(2,3)4/h12-13H,2-11,14H2,1H3;(H2,1,2,3,4)
InChIKeyFRKXEMKJGMJWJH-UHFFFAOYSA-N
XLogP3.21
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.44
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-heptylcyclohexan-1-amine;sulfuric acid?
The IUPAC name of 4-heptylcyclohexan-1-amine;sulfuric acid (CID 54606930) is 4-heptylcyclohexan-1-amine;sulfuric acid.
What is the SMILES notation for 4-heptylcyclohexan-1-amine;sulfuric acid?
The canonical SMILES for 4-heptylcyclohexan-1-amine;sulfuric acid is CCCCCCCC1CCC(N)CC1.O=S(=O)(O)O.
What is the InChIKey of 4-heptylcyclohexan-1-amine;sulfuric acid?
The InChIKey is FRKXEMKJGMJWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N.H2O4S/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12;1-5(2,3)4/h12-13H,2-11,14H2,1H3;(H2,1,2,3,4).
What are the key properties of 4-heptylcyclohexan-1-amine;sulfuric acid?
4-heptylcyclohexan-1-amine;sulfuric acid has a molecular weight of 295.44 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptylcyclohexan-1-amine;sulfuric acid is sourced from PubChem (CID 54606930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).