trimethyl-[3-(2-methylprop-2-enylamino)propyl]azanium bromide

C10H23BrN2 — CID 156562599

IUPACtrimethyl-[3-(2-methylprop-2-enylamino)propyl]azanium bromide
SMILESC=C(C)CNCCC[N+](C)(C)C.[Br-]
InChIInChI=1S/C10H23N2.BrH/c1-10(2)9-11-7-6-8-12(3,4)5;/h11H,1,6-9H2,2-5H3;1H/q+1;/p-1
InChIKeyXQUHUTSVRSZPRQ-UHFFFAOYSA-M
MW251.21 g/mol
LogP-1.75
Rot. Bonds6

About trimethyl-[3-(2-methylprop-2-enylamino)propyl]azanium bromide

trimethyl-[3-(2-methylprop-2-enylamino)propyl]azanium bromide (PubChem CID 156562599) has the molecular formula C10H23BrN2 and a molecular weight of 251.21 g/mol. Its IUPAC name is trimethyl-[3-(2-methylprop-2-enylamino)propyl]azanium bromide.

Molecular Properties

Compound Nametrimethyl-[3-(2-methylprop-2-enylamino)propyl]azanium bromide
PubChem CID156562599
Molecular FormulaC10H23BrN2
Molecular Weight251.21 g/mol
Exact Mass250.10
IUPAC Nametrimethyl-[3-(2-methylprop-2-enylamino)propyl]azanium bromide
SMILESC=C(C)CNCCC[N+](C)(C)C.[Br-]
InChIInChI=1S/C10H23N2.BrH/c1-10(2)9-11-7-6-8-12(3,4)5;/h11H,1,6-9H2,2-5H3;1H/q+1;/p-1
InChIKeyXQUHUTSVRSZPRQ-UHFFFAOYSA-M
XLogP-1.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 5-1.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-(2-methylprop-2-enylamino)propyl]azanium bromide?
The IUPAC name of trimethyl-[3-(2-methylprop-2-enylamino)propyl]azanium bromide (CID 156562599) is trimethyl-[3-(2-methylprop-2-enylamino)propyl]azanium bromide.
What is the SMILES notation for trimethyl-[3-(2-methylprop-2-enylamino)propyl]azanium bromide?
The canonical SMILES for trimethyl-[3-(2-methylprop-2-enylamino)propyl]azanium bromide is C=C(C)CNCCC[N+](C)(C)C.[Br-].
What is the InChIKey of trimethyl-[3-(2-methylprop-2-enylamino)propyl]azanium bromide?
The InChIKey is XQUHUTSVRSZPRQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H23N2.BrH/c1-10(2)9-11-7-6-8-12(3,4)5;/h11H,1,6-9H2,2-5H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[3-(2-methylprop-2-enylamino)propyl]azanium bromide?
trimethyl-[3-(2-methylprop-2-enylamino)propyl]azanium bromide has a molecular weight of 251.21 g/mol, XLogP of -1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-(2-methylprop-2-enylamino)propyl]azanium bromide is sourced from PubChem (CID 156562599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).