N-prop-2-enylbut-2-en-1-amine;sulfuric acid

C7H15NO4S — CID 175332319

IUPACN-prop-2-enylbut-2-en-1-amine;sulfuric acid
SMILESC=CCNCC=CC.O=S(=O)(O)O
InChIInChI=1S/C7H13N.H2O4S/c1-3-5-7-8-6-4-2;1-5(2,3)4/h3-5,8H,2,6-7H2,1H3;(H2,1,2,3,4)
InChIKeyRJFOZILRMQUTMH-UHFFFAOYSA-N
MW209.27 g/mol
LogP0.69
Rot. Bonds4

About N-prop-2-enylbut-2-en-1-amine;sulfuric acid

N-prop-2-enylbut-2-en-1-amine;sulfuric acid (PubChem CID 175332319) has the molecular formula C7H15NO4S and a molecular weight of 209.27 g/mol. Its IUPAC name is N-prop-2-enylbut-2-en-1-amine;sulfuric acid.

Molecular Properties

Compound NameN-prop-2-enylbut-2-en-1-amine;sulfuric acid
PubChem CID175332319
Molecular FormulaC7H15NO4S
Molecular Weight209.27 g/mol
Exact Mass209.07
IUPAC NameN-prop-2-enylbut-2-en-1-amine;sulfuric acid
SMILESC=CCNCC=CC.O=S(=O)(O)O
InChIInChI=1S/C7H13N.H2O4S/c1-3-5-7-8-6-4-2;1-5(2,3)4/h3-5,8H,2,6-7H2,1H3;(H2,1,2,3,4)
InChIKeyRJFOZILRMQUTMH-UHFFFAOYSA-N
XLogP0.69
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-prop-2-enylbut-2-en-1-amine;sulfuric acid?
The IUPAC name of N-prop-2-enylbut-2-en-1-amine;sulfuric acid (CID 175332319) is N-prop-2-enylbut-2-en-1-amine;sulfuric acid.
What is the SMILES notation for N-prop-2-enylbut-2-en-1-amine;sulfuric acid?
The canonical SMILES for N-prop-2-enylbut-2-en-1-amine;sulfuric acid is C=CCNCC=CC.O=S(=O)(O)O.
What is the InChIKey of N-prop-2-enylbut-2-en-1-amine;sulfuric acid?
The InChIKey is RJFOZILRMQUTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N.H2O4S/c1-3-5-7-8-6-4-2;1-5(2,3)4/h3-5,8H,2,6-7H2,1H3;(H2,1,2,3,4).
What are the key properties of N-prop-2-enylbut-2-en-1-amine;sulfuric acid?
N-prop-2-enylbut-2-en-1-amine;sulfuric acid has a molecular weight of 209.27 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enylbut-2-en-1-amine;sulfuric acid is sourced from PubChem (CID 175332319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).