1-benzyl-2,3,3-trimethylindol-1-ium bromide

C18H20BrN — CID 15733438

IUPAC1-benzyl-2,3,3-trimethylindol-1-ium bromide
SMILESCC1=[N+](Cc2ccccc2)c2ccccc2C1(C)C.[Br-]
InChIInChI=1S/C18H20N.BrH/c1-14-18(2,3)16-11-7-8-12-17(16)19(14)13-15-9-5-4-6-10-15;/h4-12H,13H2,1-3H3;1H/q+1;/p-1
InChIKeySPNKEZPNVIOVTQ-UHFFFAOYSA-M
MW330.27 g/mol
LogP1.29
Rot. Bonds2

About 1-benzyl-2,3,3-trimethylindol-1-ium bromide

1-benzyl-2,3,3-trimethylindol-1-ium bromide (PubChem CID 15733438) has the molecular formula C18H20BrN and a molecular weight of 330.27 g/mol. Its IUPAC name is 1-benzyl-2,3,3-trimethylindol-1-ium bromide.

Molecular Properties

Compound Name1-benzyl-2,3,3-trimethylindol-1-ium bromide
PubChem CID15733438
Molecular FormulaC18H20BrN
Molecular Weight330.27 g/mol
Exact Mass329.08
IUPAC Name1-benzyl-2,3,3-trimethylindol-1-ium bromide
SMILESCC1=[N+](Cc2ccccc2)c2ccccc2C1(C)C.[Br-]
InChIInChI=1S/C18H20N.BrH/c1-14-18(2,3)16-11-7-8-12-17(16)19(14)13-15-9-5-4-6-10-15;/h4-12H,13H2,1-3H3;1H/q+1;/p-1
InChIKeySPNKEZPNVIOVTQ-UHFFFAOYSA-M
XLogP1.29
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,3,3-trimethylindol-1-ium bromide?
The IUPAC name of 1-benzyl-2,3,3-trimethylindol-1-ium bromide (CID 15733438) is 1-benzyl-2,3,3-trimethylindol-1-ium bromide.
What is the SMILES notation for 1-benzyl-2,3,3-trimethylindol-1-ium bromide?
The canonical SMILES for 1-benzyl-2,3,3-trimethylindol-1-ium bromide is CC1=[N+](Cc2ccccc2)c2ccccc2C1(C)C.[Br-].
What is the InChIKey of 1-benzyl-2,3,3-trimethylindol-1-ium bromide?
The InChIKey is SPNKEZPNVIOVTQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H20N.BrH/c1-14-18(2,3)16-11-7-8-12-17(16)19(14)13-15-9-5-4-6-10-15;/h4-12H,13H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-benzyl-2,3,3-trimethylindol-1-ium bromide?
1-benzyl-2,3,3-trimethylindol-1-ium bromide has a molecular weight of 330.27 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,3,3-trimethylindol-1-ium bromide is sourced from PubChem (CID 15733438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).