1-[(2S)-2-bromocycloheptyl]pyridin-1-ium

C12H17BrN+ — CID 18527034

IUPAC1-[(2S)-2-bromocycloheptyl]pyridin-1-ium
SMILESBr[C@H]1CCCCCC1[n+]1ccccc1
InChIInChI=1S/C12H17BrN/c13-11-7-3-1-4-8-12(11)14-9-5-2-6-10-14/h2,5-6,9-12H,1,3-4,7-8H2/q+1/t11-,12?/m0/s1
InChIKeyZMMOBPGEISQGTB-PXYINDEMSA-N
MW255.18 g/mol
LogP3.24
Rot. Bonds1

About 1-[(2S)-2-bromocycloheptyl]pyridin-1-ium

1-[(2S)-2-bromocycloheptyl]pyridin-1-ium (PubChem CID 18527034) has the molecular formula C12H17BrN+ and a molecular weight of 255.18 g/mol. Its IUPAC name is 1-[(2S)-2-bromocycloheptyl]pyridin-1-ium.

Molecular Properties

Compound Name1-[(2S)-2-bromocycloheptyl]pyridin-1-ium
PubChem CID18527034
Molecular FormulaC12H17BrN+
Molecular Weight255.18 g/mol
Exact Mass254.05
IUPAC Name1-[(2S)-2-bromocycloheptyl]pyridin-1-ium
SMILESBr[C@H]1CCCCCC1[n+]1ccccc1
InChIInChI=1S/C12H17BrN/c13-11-7-3-1-4-8-12(11)14-9-5-2-6-10-14/h2,5-6,9-12H,1,3-4,7-8H2/q+1/t11-,12?/m0/s1
InChIKeyZMMOBPGEISQGTB-PXYINDEMSA-N
XLogP3.24
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.18
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[(2S)-2-bromocycloheptyl]pyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-bromocycloheptyl]pyridin-1-ium?
The IUPAC name of 1-[(2S)-2-bromocycloheptyl]pyridin-1-ium (CID 18527034) is 1-[(2S)-2-bromocycloheptyl]pyridin-1-ium.
What is the SMILES notation for 1-[(2S)-2-bromocycloheptyl]pyridin-1-ium?
The canonical SMILES for 1-[(2S)-2-bromocycloheptyl]pyridin-1-ium is Br[C@H]1CCCCCC1[n+]1ccccc1.
What is the InChIKey of 1-[(2S)-2-bromocycloheptyl]pyridin-1-ium?
The InChIKey is ZMMOBPGEISQGTB-PXYINDEMSA-N. The full InChI is InChI=1S/C12H17BrN/c13-11-7-3-1-4-8-12(11)14-9-5-2-6-10-14/h2,5-6,9-12H,1,3-4,7-8H2/q+1/t11-,12?/m0/s1.
What are the key properties of 1-[(2S)-2-bromocycloheptyl]pyridin-1-ium?
1-[(2S)-2-bromocycloheptyl]pyridin-1-ium has a molecular weight of 255.18 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-bromocycloheptyl]pyridin-1-ium is sourced from PubChem (CID 18527034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).