[(Z)-3-chlorobut-2-enyl]-diethyl-methylazanium bromide

C9H19BrClN — CID 134879813

IUPAC[(Z)-3-chlorobut-2-enyl]-diethyl-methylazanium bromide
SMILESCC[N+](C)(CC)C/C=C(/C)Cl.[Br-]
InChIInChI=1S/C9H19ClN.BrH/c1-5-11(4,6-2)8-7-9(3)10;/h7H,5-6,8H2,1-4H3;1H/q+1;/p-1/b9-7-;
InChIKeyDCLJVNJLQNJEBX-VILQZVERSA-M
MW256.61 g/mol
LogP-0.38
Rot. Bonds4

About [(Z)-3-chlorobut-2-enyl]-diethyl-methylazanium bromide

[(Z)-3-chlorobut-2-enyl]-diethyl-methylazanium bromide (PubChem CID 134879813) has the molecular formula C9H19BrClN and a molecular weight of 256.61 g/mol. Its IUPAC name is [(Z)-3-chlorobut-2-enyl]-diethyl-methylazanium bromide.

Molecular Properties

Compound Name[(Z)-3-chlorobut-2-enyl]-diethyl-methylazanium bromide
PubChem CID134879813
Molecular FormulaC9H19BrClN
Molecular Weight256.61 g/mol
Exact Mass255.04
IUPAC Name[(Z)-3-chlorobut-2-enyl]-diethyl-methylazanium bromide
SMILESCC[N+](C)(CC)C/C=C(/C)Cl.[Br-]
InChIInChI=1S/C9H19ClN.BrH/c1-5-11(4,6-2)8-7-9(3)10;/h7H,5-6,8H2,1-4H3;1H/q+1;/p-1/b9-7-;
InChIKeyDCLJVNJLQNJEBX-VILQZVERSA-M
XLogP-0.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.61
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-3-chlorobut-2-enyl]-triethylazanium
CID 6034515
[(E)-3-chlorobut-2-enyl]-trimethylazanium
CID 54605638
diethyl-(3-fluoroprop-2-enyl)-methylazanium
CID 59100565
(E)-2-chlorohex-2-ene
CID 19796923
(E)-3-chloro-1-fluorobut-2-ene
CID 142277240
[(E)-2-bromo-3-chlorobut-2-enyl]-diethyl-methylazanium
CID 134985938
(E)-3-chloro-1-[(E)-3-chlorobut-2-enoxy]but-2-ene
CID 12583671
hydron;triethyl(methyl)azanium;tetrafluoroborate
CID 87302670
3-chlorobut-2-enyl-dimethyl-(2-oxo-2-prop-2-ynoxyethyl)azanium
CID 5233483
(Z)-but-2-enedioic acid;triethyl(methyl)azanium
CID 87389837
triethyl(methyl)azanium;trifluoro borate;iodide
CID 175209505
perchloric acid;triethyl(methyl)azanium
CID 87764447

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-chlorobut-2-enyl]-diethyl-methylazanium bromide?
The IUPAC name of [(Z)-3-chlorobut-2-enyl]-diethyl-methylazanium bromide (CID 134879813) is [(Z)-3-chlorobut-2-enyl]-diethyl-methylazanium bromide.
What is the SMILES notation for [(Z)-3-chlorobut-2-enyl]-diethyl-methylazanium bromide?
The canonical SMILES for [(Z)-3-chlorobut-2-enyl]-diethyl-methylazanium bromide is CC[N+](C)(CC)C/C=C(/C)Cl.[Br-].
What is the InChIKey of [(Z)-3-chlorobut-2-enyl]-diethyl-methylazanium bromide?
The InChIKey is DCLJVNJLQNJEBX-VILQZVERSA-M. The full InChI is InChI=1S/C9H19ClN.BrH/c1-5-11(4,6-2)8-7-9(3)10;/h7H,5-6,8H2,1-4H3;1H/q+1;/p-1/b9-7-;.
What are the key properties of [(Z)-3-chlorobut-2-enyl]-diethyl-methylazanium bromide?
[(Z)-3-chlorobut-2-enyl]-diethyl-methylazanium bromide has a molecular weight of 256.61 g/mol, XLogP of -0.38, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-chlorobut-2-enyl]-diethyl-methylazanium bromide is sourced from PubChem (CID 134879813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).