4-hexylcyclohexan-1-amine;sulfuric acid

C12H27NO4S — CID 21128926

IUPAC4-hexylcyclohexan-1-amine;sulfuric acid
SMILESCCCCCCC1CCC(N)CC1.O=S(=O)(O)O
InChIInChI=1S/C12H25N.H2O4S/c1-2-3-4-5-6-11-7-9-12(13)10-8-11;1-5(2,3)4/h11-12H,2-10,13H2,1H3;(H2,1,2,3,4)
InChIKeyMXMZLOMWKSUQPC-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.82
Rot. Bonds5

About 4-hexylcyclohexan-1-amine;sulfuric acid

4-hexylcyclohexan-1-amine;sulfuric acid (PubChem CID 21128926) has the molecular formula C12H27NO4S and a molecular weight of 281.42 g/mol. Its IUPAC name is 4-hexylcyclohexan-1-amine;sulfuric acid.

Molecular Properties

Compound Name4-hexylcyclohexan-1-amine;sulfuric acid
PubChem CID21128926
Molecular FormulaC12H27NO4S
Molecular Weight281.42 g/mol
Exact Mass281.17
IUPAC Name4-hexylcyclohexan-1-amine;sulfuric acid
SMILESCCCCCCC1CCC(N)CC1.O=S(=O)(O)O
InChIInChI=1S/C12H25N.H2O4S/c1-2-3-4-5-6-11-7-9-12(13)10-8-11;1-5(2,3)4/h11-12H,2-10,13H2,1H3;(H2,1,2,3,4)
InChIKeyMXMZLOMWKSUQPC-UHFFFAOYSA-N
XLogP2.82
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.82
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-hexylcyclohexan-1-amine;sulfuric acid?
The IUPAC name of 4-hexylcyclohexan-1-amine;sulfuric acid (CID 21128926) is 4-hexylcyclohexan-1-amine;sulfuric acid.
What is the SMILES notation for 4-hexylcyclohexan-1-amine;sulfuric acid?
The canonical SMILES for 4-hexylcyclohexan-1-amine;sulfuric acid is CCCCCCC1CCC(N)CC1.O=S(=O)(O)O.
What is the InChIKey of 4-hexylcyclohexan-1-amine;sulfuric acid?
The InChIKey is MXMZLOMWKSUQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N.H2O4S/c1-2-3-4-5-6-11-7-9-12(13)10-8-11;1-5(2,3)4/h11-12H,2-10,13H2,1H3;(H2,1,2,3,4).
What are the key properties of 4-hexylcyclohexan-1-amine;sulfuric acid?
4-hexylcyclohexan-1-amine;sulfuric acid has a molecular weight of 281.42 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexylcyclohexan-1-amine;sulfuric acid is sourced from PubChem (CID 21128926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).