N,N-diethylprop-2-yn-1-amine sulfate

C7H13NO4S-2 — CID 164511528

IUPACN,N-diethylprop-2-yn-1-amine sulfate
SMILESC#CCN(CC)CC.O=S(=O)([O-])[O-]
InChIInChI=1S/C7H13N.H2O4S/c1-4-7-8(5-2)6-3;1-5(2,3)4/h1H,5-7H2,2-3H3;(H2,1,2,3,4)/p-2
InChIKeyBPZADQUYEUZTAN-UHFFFAOYSA-L
MW207.25 g/mol
LogP-0.38
Rot. Bonds3

About N,N-diethylprop-2-yn-1-amine sulfate

N,N-diethylprop-2-yn-1-amine sulfate (PubChem CID 164511528) has the molecular formula C7H13NO4S-2 and a molecular weight of 207.25 g/mol. Its IUPAC name is N,N-diethylprop-2-yn-1-amine sulfate.

Molecular Properties

Compound NameN,N-diethylprop-2-yn-1-amine sulfate
PubChem CID164511528
Molecular FormulaC7H13NO4S-2
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC NameN,N-diethylprop-2-yn-1-amine sulfate
SMILESC#CCN(CC)CC.O=S(=O)([O-])[O-]
InChIInChI=1S/C7H13N.H2O4S/c1-4-7-8(5-2)6-3;1-5(2,3)4/h1H,5-7H2,2-3H3;(H2,1,2,3,4)/p-2
InChIKeyBPZADQUYEUZTAN-UHFFFAOYSA-L
XLogP-0.38
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethylprop-2-yn-1-amine sulfate?
The IUPAC name of N,N-diethylprop-2-yn-1-amine sulfate (CID 164511528) is N,N-diethylprop-2-yn-1-amine sulfate.
What is the SMILES notation for N,N-diethylprop-2-yn-1-amine sulfate?
The canonical SMILES for N,N-diethylprop-2-yn-1-amine sulfate is C#CCN(CC)CC.O=S(=O)([O-])[O-].
What is the InChIKey of N,N-diethylprop-2-yn-1-amine sulfate?
The InChIKey is BPZADQUYEUZTAN-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H13N.H2O4S/c1-4-7-8(5-2)6-3;1-5(2,3)4/h1H,5-7H2,2-3H3;(H2,1,2,3,4)/p-2.
What are the key properties of N,N-diethylprop-2-yn-1-amine sulfate?
N,N-diethylprop-2-yn-1-amine sulfate has a molecular weight of 207.25 g/mol, XLogP of -0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylprop-2-yn-1-amine sulfate is sourced from PubChem (CID 164511528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).