3-(but-1-en-2-ylamino)propyl-trimethylazanium

C10H23N2+ — CID 144851110

IUPAC3-(but-1-en-2-ylamino)propyl-trimethylazanium
SMILESC=C(CC)NCCC[N+](C)(C)C
InChIInChI=1S/C10H23N2/c1-6-10(2)11-8-7-9-12(3,4)5/h11H,2,6-9H2,1,3-5H3/q+1
InChIKeyVHXSORPEOIUXSA-UHFFFAOYSA-N
MW171.31 g/mol
LogP1.60
Rot. Bonds6

About 3-(but-1-en-2-ylamino)propyl-trimethylazanium

3-(but-1-en-2-ylamino)propyl-trimethylazanium (PubChem CID 144851110) has the molecular formula C10H23N2+ and a molecular weight of 171.31 g/mol. Its IUPAC name is 3-(but-1-en-2-ylamino)propyl-trimethylazanium.

Molecular Properties

Compound Name3-(but-1-en-2-ylamino)propyl-trimethylazanium
PubChem CID144851110
Molecular FormulaC10H23N2+
Molecular Weight171.31 g/mol
Exact Mass171.19
IUPAC Name3-(but-1-en-2-ylamino)propyl-trimethylazanium
SMILESC=C(CC)NCCC[N+](C)(C)C
InChIInChI=1S/C10H23N2/c1-6-10(2)11-8-7-9-12(3,4)5/h11H,2,6-9H2,1,3-5H3/q+1
InChIKeyVHXSORPEOIUXSA-UHFFFAOYSA-N
XLogP1.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(but-1-en-2-ylamino)propyl-trimethylazanium?
The IUPAC name of 3-(but-1-en-2-ylamino)propyl-trimethylazanium (CID 144851110) is 3-(but-1-en-2-ylamino)propyl-trimethylazanium.
What is the SMILES notation for 3-(but-1-en-2-ylamino)propyl-trimethylazanium?
The canonical SMILES for 3-(but-1-en-2-ylamino)propyl-trimethylazanium is C=C(CC)NCCC[N+](C)(C)C.
What is the InChIKey of 3-(but-1-en-2-ylamino)propyl-trimethylazanium?
The InChIKey is VHXSORPEOIUXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N2/c1-6-10(2)11-8-7-9-12(3,4)5/h11H,2,6-9H2,1,3-5H3/q+1.
What are the key properties of 3-(but-1-en-2-ylamino)propyl-trimethylazanium?
3-(but-1-en-2-ylamino)propyl-trimethylazanium has a molecular weight of 171.31 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-1-en-2-ylamino)propyl-trimethylazanium is sourced from PubChem (CID 144851110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).