5-methylheptan-2-amine;sulfuric acid

C8H21NO4S — CID 24838709

IUPAC5-methylheptan-2-amine;sulfuric acid
SMILESCCC(C)CCC(C)N.O=S(=O)(O)O
InChIInChI=1S/C8H19N.H2O4S/c1-4-7(2)5-6-8(3)9;1-5(2,3)4/h7-8H,4-6,9H2,1-3H3;(H2,1,2,3,4)
InChIKeyRXBZXYAQNQUQRZ-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.51
Rot. Bonds4

About 5-methylheptan-2-amine;sulfuric acid

5-methylheptan-2-amine;sulfuric acid (PubChem CID 24838709) has the molecular formula C8H21NO4S and a molecular weight of 227.33 g/mol. Its IUPAC name is 5-methylheptan-2-amine;sulfuric acid.

Molecular Properties

Compound Name5-methylheptan-2-amine;sulfuric acid
PubChem CID24838709
Molecular FormulaC8H21NO4S
Molecular Weight227.33 g/mol
Exact Mass227.12
IUPAC Name5-methylheptan-2-amine;sulfuric acid
SMILESCCC(C)CCC(C)N.O=S(=O)(O)O
InChIInChI=1S/C8H19N.H2O4S/c1-4-7(2)5-6-8(3)9;1-5(2,3)4/h7-8H,4-6,9H2,1-3H3;(H2,1,2,3,4)
InChIKeyRXBZXYAQNQUQRZ-UHFFFAOYSA-N
XLogP1.51
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.51
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 5-methylheptan-2-amine;sulfuric acid?
The IUPAC name of 5-methylheptan-2-amine;sulfuric acid (CID 24838709) is 5-methylheptan-2-amine;sulfuric acid.
What is the SMILES notation for 5-methylheptan-2-amine;sulfuric acid?
The canonical SMILES for 5-methylheptan-2-amine;sulfuric acid is CCC(C)CCC(C)N.O=S(=O)(O)O.
What is the InChIKey of 5-methylheptan-2-amine;sulfuric acid?
The InChIKey is RXBZXYAQNQUQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.H2O4S/c1-4-7(2)5-6-8(3)9;1-5(2,3)4/h7-8H,4-6,9H2,1-3H3;(H2,1,2,3,4).
What are the key properties of 5-methylheptan-2-amine;sulfuric acid?
5-methylheptan-2-amine;sulfuric acid has a molecular weight of 227.33 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylheptan-2-amine;sulfuric acid is sourced from PubChem (CID 24838709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).