4-ethylhepta-1,6-dien-4-amine;sulfuric acid

C9H19NO4S — CID 89482674

IUPAC4-ethylhepta-1,6-dien-4-amine;sulfuric acid
SMILESC=CCC(N)(CC)CC=C.O=S(=O)(O)O
InChIInChI=1S/C9H17N.H2O4S/c1-4-7-9(10,6-3)8-5-2;1-5(2,3)4/h4-5H,1-2,6-8,10H2,3H3;(H2,1,2,3,4)
InChIKeyXWJVQTYEXHTVEI-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.59
Rot. Bonds5

About 4-ethylhepta-1,6-dien-4-amine;sulfuric acid

4-ethylhepta-1,6-dien-4-amine;sulfuric acid (PubChem CID 89482674) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is 4-ethylhepta-1,6-dien-4-amine;sulfuric acid.

Molecular Properties

Compound Name4-ethylhepta-1,6-dien-4-amine;sulfuric acid
PubChem CID89482674
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Name4-ethylhepta-1,6-dien-4-amine;sulfuric acid
SMILESC=CCC(N)(CC)CC=C.O=S(=O)(O)O
InChIInChI=1S/C9H17N.H2O4S/c1-4-7-9(10,6-3)8-5-2;1-5(2,3)4/h4-5H,1-2,6-8,10H2,3H3;(H2,1,2,3,4)
InChIKeyXWJVQTYEXHTVEI-UHFFFAOYSA-N
XLogP1.59
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-ethylhepta-1,6-dien-4-amine;sulfuric acid?
The IUPAC name of 4-ethylhepta-1,6-dien-4-amine;sulfuric acid (CID 89482674) is 4-ethylhepta-1,6-dien-4-amine;sulfuric acid.
What is the SMILES notation for 4-ethylhepta-1,6-dien-4-amine;sulfuric acid?
The canonical SMILES for 4-ethylhepta-1,6-dien-4-amine;sulfuric acid is C=CCC(N)(CC)CC=C.O=S(=O)(O)O.
What is the InChIKey of 4-ethylhepta-1,6-dien-4-amine;sulfuric acid?
The InChIKey is XWJVQTYEXHTVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N.H2O4S/c1-4-7-9(10,6-3)8-5-2;1-5(2,3)4/h4-5H,1-2,6-8,10H2,3H3;(H2,1,2,3,4).
What are the key properties of 4-ethylhepta-1,6-dien-4-amine;sulfuric acid?
4-ethylhepta-1,6-dien-4-amine;sulfuric acid has a molecular weight of 237.32 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylhepta-1,6-dien-4-amine;sulfuric acid is sourced from PubChem (CID 89482674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).