CID 145493800

C17H17BNS+ — CID 145493800

IUPAC—
SMILES[B]C(C)(C)c1ccsc1-c1c2ccccc2cc[n+]1C
InChIInChI=1S/C17H17BNS/c1-17(2,18)14-9-11-20-16(14)15-13-7-5-4-6-12(13)8-10-19(15)3/h4-11H,1-3H3/q+1
InChIKeyCBVULSDRUGRXAT-UHFFFAOYSA-N
MW278.21 g/mol
LogP3.80
Rot. Bonds2

About CID 145493800

CID 145493800 (PubChem CID 145493800) has the molecular formula C17H17BNS+ and a molecular weight of 278.21 g/mol.

Molecular Properties

Compound NameCID 145493800
PubChem CID145493800
Molecular FormulaC17H17BNS+
Molecular Weight278.21 g/mol
Exact Mass278.12
IUPAC Name—
SMILES[B]C(C)(C)c1ccsc1-c1c2ccccc2cc[n+]1C
InChIInChI=1S/C17H17BNS/c1-17(2,18)14-9-11-20-16(14)15-13-7-5-4-6-12(13)8-10-19(15)3/h4-11H,1-3H3/q+1
InChIKeyCBVULSDRUGRXAT-UHFFFAOYSA-N
XLogP3.80
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.21
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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2-methyl-1-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]isoquinolin-2-ium
CID 123739246
1-(2-methoxynaphthalen-1-yl)-2-methylisoquinolin-2-ium
CID 101439644
1-[4-(2-cyclopentylpropan-2-yl)-3-methylnaphthalen-2-yl]-2-methylisoquinolin-2-ium
CID 164849094
2-methyl-1-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]isoquinolin-2-ium
CID 153276028
10-methyl-9-(1-methylnaphthalen-2-yl)-5,7-dithia-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene
CID 153422116
1-(5-bromo-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 123793734
2-methyl-1-propan-2-ylisoquinolin-2-ium iodide
CID 11151118
2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium
CID 123457115
2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)isoquinolin-2-ium
CID 140827868
2-phenyl-3-(2,4,4-trimethylpentan-2-yl)thiophene
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Frequently Asked Questions

What is the IUPAC name of CID 145493800?
The IUPAC name of CID 145493800 (CID 145493800) is not available.
What is the SMILES notation for CID 145493800?
The canonical SMILES for CID 145493800 is [B]C(C)(C)c1ccsc1-c1c2ccccc2cc[n+]1C.
What is the InChIKey of CID 145493800?
The InChIKey is CBVULSDRUGRXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BNS/c1-17(2,18)14-9-11-20-16(14)15-13-7-5-4-6-12(13)8-10-19(15)3/h4-11H,1-3H3/q+1.
What are the key properties of CID 145493800?
CID 145493800 has a molecular weight of 278.21 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145493800 is sourced from PubChem (CID 145493800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).