1-propylpyridin-1-ium-4-amine bromide

C8H13BrN2 — CID 13073422

IUPAC1-propylpyridin-1-ium-4-amine bromide
SMILESCCC[n+]1ccc(N)cc1.[Br-]
InChIInChI=1S/C8H12N2.BrH/c1-2-5-10-6-3-8(9)4-7-10;/h3-4,6-7,9H,2,5H2,1H3;1H
InChIKeyFPTDLQTVCAVQLT-UHFFFAOYSA-N
MW217.11 g/mol
LogP-2.03
Rot. Bonds2

About 1-propylpyridin-1-ium-4-amine bromide

1-propylpyridin-1-ium-4-amine bromide (PubChem CID 13073422) has the molecular formula C8H13BrN2 and a molecular weight of 217.11 g/mol. Its IUPAC name is 1-propylpyridin-1-ium-4-amine bromide.

Molecular Properties

Compound Name1-propylpyridin-1-ium-4-amine bromide
PubChem CID13073422
Molecular FormulaC8H13BrN2
Molecular Weight217.11 g/mol
Exact Mass216.03
IUPAC Name1-propylpyridin-1-ium-4-amine bromide
SMILESCCC[n+]1ccc(N)cc1.[Br-]
InChIInChI=1S/C8H12N2.BrH/c1-2-5-10-6-3-8(9)4-7-10;/h3-4,6-7,9H,2,5H2,1H3;1H
InChIKeyFPTDLQTVCAVQLT-UHFFFAOYSA-N
XLogP-2.03
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.11
LogP ≤ 5-2.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-decylpyridin-1-ium-4-amine bromide
CID 44656372
4-propan-2-yl-1-propylpyridin-1-ium
CID 69410070
4-methyl-1-propylpyridin-1-ium iodide
CID 15904240
1-[(4-aminopyridin-1-ium-1-yl)methyl]pyridin-1-ium-4-amine dichloride
CID 46846155
1,4-dipropylpyridin-1-ium
CID 69396586
4-ethynyl-1-propylpyridin-1-ium bromide
CID 158330562
4-methyl-1-propylpyridin-1-ium cyanide
CID 171571346
benzene-1,4-diamine;butane
CID 67434753
1-(2-bromoethyl)-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium
CID 15596913
1-[(E)-4-(4-aminopyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium-4-amine
CID 6062243
4-(4-chlorophenyl)-1-propylpyridin-1-ium
CID 123750800
3-(4-aminopyridin-1-ium-1-yl)propanamide
CID 58581741

Frequently Asked Questions

What is the IUPAC name of 1-propylpyridin-1-ium-4-amine bromide?
The IUPAC name of 1-propylpyridin-1-ium-4-amine bromide (CID 13073422) is 1-propylpyridin-1-ium-4-amine bromide.
What is the SMILES notation for 1-propylpyridin-1-ium-4-amine bromide?
The canonical SMILES for 1-propylpyridin-1-ium-4-amine bromide is CCC[n+]1ccc(N)cc1.[Br-].
What is the InChIKey of 1-propylpyridin-1-ium-4-amine bromide?
The InChIKey is FPTDLQTVCAVQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2.BrH/c1-2-5-10-6-3-8(9)4-7-10;/h3-4,6-7,9H,2,5H2,1H3;1H.
What are the key properties of 1-propylpyridin-1-ium-4-amine bromide?
1-propylpyridin-1-ium-4-amine bromide has a molecular weight of 217.11 g/mol, XLogP of -2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylpyridin-1-ium-4-amine bromide is sourced from PubChem (CID 13073422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).