4-octylcyclohexan-1-amine;sulfuric acid

C14H31NO4S — CID 54610437

IUPAC4-octylcyclohexan-1-amine;sulfuric acid
SMILESCCCCCCCCC1CCC(N)CC1.O=S(=O)(O)O
InChIInChI=1S/C14H29N.H2O4S/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13;1-5(2,3)4/h13-14H,2-12,15H2,1H3;(H2,1,2,3,4)
InChIKeyXLVXLWPMCOMALQ-UHFFFAOYSA-N
MW309.47 g/mol
LogP3.60
Rot. Bonds7

About 4-octylcyclohexan-1-amine;sulfuric acid

4-octylcyclohexan-1-amine;sulfuric acid (PubChem CID 54610437) has the molecular formula C14H31NO4S and a molecular weight of 309.47 g/mol. Its IUPAC name is 4-octylcyclohexan-1-amine;sulfuric acid.

Molecular Properties

Compound Name4-octylcyclohexan-1-amine;sulfuric acid
PubChem CID54610437
Molecular FormulaC14H31NO4S
Molecular Weight309.47 g/mol
Exact Mass309.20
IUPAC Name4-octylcyclohexan-1-amine;sulfuric acid
SMILESCCCCCCCCC1CCC(N)CC1.O=S(=O)(O)O
InChIInChI=1S/C14H29N.H2O4S/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13;1-5(2,3)4/h13-14H,2-12,15H2,1H3;(H2,1,2,3,4)
InChIKeyXLVXLWPMCOMALQ-UHFFFAOYSA-N
XLogP3.60
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 53.60
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-octylcyclohexan-1-amine;sulfuric acid?
The IUPAC name of 4-octylcyclohexan-1-amine;sulfuric acid (CID 54610437) is 4-octylcyclohexan-1-amine;sulfuric acid.
What is the SMILES notation for 4-octylcyclohexan-1-amine;sulfuric acid?
The canonical SMILES for 4-octylcyclohexan-1-amine;sulfuric acid is CCCCCCCCC1CCC(N)CC1.O=S(=O)(O)O.
What is the InChIKey of 4-octylcyclohexan-1-amine;sulfuric acid?
The InChIKey is XLVXLWPMCOMALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N.H2O4S/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13;1-5(2,3)4/h13-14H,2-12,15H2,1H3;(H2,1,2,3,4).
What are the key properties of 4-octylcyclohexan-1-amine;sulfuric acid?
4-octylcyclohexan-1-amine;sulfuric acid has a molecular weight of 309.47 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octylcyclohexan-1-amine;sulfuric acid is sourced from PubChem (CID 54610437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).