CID 88929785

C9H13BN+ — CID 88929785

IUPAC—
SMILES[B]C(CCC)[n+]1ccccc1
InChIInChI=1S/C9H13BN/c1-2-6-9(10)11-7-4-3-5-8-11/h3-5,7-9H,2,6H2,1H3/q+1
InChIKeyXOSQLFBYDFZDBF-UHFFFAOYSA-N
MW146.02 g/mol
LogP1.44
Rot. Bonds3

About CID 88929785

CID 88929785 (PubChem CID 88929785) has the molecular formula C9H13BN+ and a molecular weight of 146.02 g/mol.

Molecular Properties

Compound NameCID 88929785
PubChem CID88929785
Molecular FormulaC9H13BN+
Molecular Weight146.02 g/mol
Exact Mass146.11
IUPAC Name—
SMILES[B]C(CCC)[n+]1ccccc1
InChIInChI=1S/C9H13BN/c1-2-6-9(10)11-7-4-3-5-8-11/h3-5,7-9H,2,6H2,1H3/q+1
InChIKeyXOSQLFBYDFZDBF-UHFFFAOYSA-N
XLogP1.44
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.02
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(1-iodobutyl)pyridin-1-ium
CID 70023007
1-hex-1-en-3-ylpyridin-1-ium iodide
CID 23454943
1-heptacosan-13-ylpyridin-1-ium
CID 69395893
1-tetracosan-8-ylpyridin-1-ium
CID 69387406
1-tricosan-6-ylpyridin-1-ium
CID 69386357
1-octacosan-13-ylpyridin-1-ium
CID 69393150
azane;1-octadecan-9-ylpyridin-1-ium;chloride
CID 173073424
4-pyridin-1-ium-1-ylnonan-5-one iodide
CID 71440990
2-pyridin-1-ium-1-ylhenicosanoic acid
CID 87850387
CID 19876403
CID 19876403
1-(3-chlorohexyl)pyridin-1-ium chloride
CID 70622307
1-propan-2-ylpyridin-1-ium iodide
CID 12045781

Frequently Asked Questions

What is the IUPAC name of CID 88929785?
The IUPAC name of CID 88929785 (CID 88929785) is not available.
What is the SMILES notation for CID 88929785?
The canonical SMILES for CID 88929785 is [B]C(CCC)[n+]1ccccc1.
What is the InChIKey of CID 88929785?
The InChIKey is XOSQLFBYDFZDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BN/c1-2-6-9(10)11-7-4-3-5-8-11/h3-5,7-9H,2,6H2,1H3/q+1.
What are the key properties of CID 88929785?
CID 88929785 has a molecular weight of 146.02 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88929785 is sourced from PubChem (CID 88929785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).