3-(2,3,3-trimethylindol-1-ium-1-yl)propan-1-amine bromide

C14H21BrN2 — CID 10424688

IUPAC3-(2,3,3-trimethylindol-1-ium-1-yl)propan-1-amine bromide
SMILESCC1=[N+](CCCN)c2ccccc2C1(C)C.[Br-]
InChIInChI=1S/C14H21N2.BrH/c1-11-14(2,3)12-7-4-5-8-13(12)16(11)10-6-9-15;/h4-5,7-8H,6,9-10,15H2,1-3H3;1H/q+1;/p-1
InChIKeyZVOSCKGTKZKDOW-UHFFFAOYSA-M
MW297.24 g/mol
LogP-0.56
Rot. Bonds3

About 3-(2,3,3-trimethylindol-1-ium-1-yl)propan-1-amine bromide

3-(2,3,3-trimethylindol-1-ium-1-yl)propan-1-amine bromide (PubChem CID 10424688) has the molecular formula C14H21BrN2 and a molecular weight of 297.24 g/mol. Its IUPAC name is 3-(2,3,3-trimethylindol-1-ium-1-yl)propan-1-amine bromide.

Molecular Properties

Compound Name3-(2,3,3-trimethylindol-1-ium-1-yl)propan-1-amine bromide
PubChem CID10424688
Molecular FormulaC14H21BrN2
Molecular Weight297.24 g/mol
Exact Mass296.09
IUPAC Name3-(2,3,3-trimethylindol-1-ium-1-yl)propan-1-amine bromide
SMILESCC1=[N+](CCCN)c2ccccc2C1(C)C.[Br-]
InChIInChI=1S/C14H21N2.BrH/c1-11-14(2,3)12-7-4-5-8-13(12)16(11)10-6-9-15;/h4-5,7-8H,6,9-10,15H2,1-3H3;1H/q+1;/p-1
InChIKeyZVOSCKGTKZKDOW-UHFFFAOYSA-M
XLogP-0.56
TPSA29.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 5-0.56
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-butyl-2,3,3-trimethylindol-1-ium bromide
CID 71698932
2,3,3-trimethyl-1-octadecylindol-1-ium iodide
CID 10875210
2,3,3-trimethyl-1-octylindol-1-ium iodide
CID 71331419
5-(2,3,3-trimethylindol-1-ium-1-yl)pentan-1-ol
CID 20650907
1-(16-iodohexadecyl)-2,3,3-trimethylindol-1-ium
CID 71344270
ethyl 5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoate bromide
CID 12039338
6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid iodide
CID 68533817
methane;6-(2,3,3-trimethylindol-1-ium-1-yl)hexan-2-one;hydrobromide
CID 159882637
ethyl 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoate
CID 59310591
4-[3-(2,3,3-trimethylindol-1-ium-1-yl)propoxy]phenol
CID 126720628
N-phenyl-4-(2,3,3-trimethylindol-1-ium-1-yl)butanamide
CID 11188805
sulfur trioxide;2-(2,3,3-trimethylindol-1-ium-1-yl)ethylphosphonic acid
CID 158692995

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3-trimethylindol-1-ium-1-yl)propan-1-amine bromide?
The IUPAC name of 3-(2,3,3-trimethylindol-1-ium-1-yl)propan-1-amine bromide (CID 10424688) is 3-(2,3,3-trimethylindol-1-ium-1-yl)propan-1-amine bromide.
What is the SMILES notation for 3-(2,3,3-trimethylindol-1-ium-1-yl)propan-1-amine bromide?
The canonical SMILES for 3-(2,3,3-trimethylindol-1-ium-1-yl)propan-1-amine bromide is CC1=[N+](CCCN)c2ccccc2C1(C)C.[Br-].
What is the InChIKey of 3-(2,3,3-trimethylindol-1-ium-1-yl)propan-1-amine bromide?
The InChIKey is ZVOSCKGTKZKDOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H21N2.BrH/c1-11-14(2,3)12-7-4-5-8-13(12)16(11)10-6-9-15;/h4-5,7-8H,6,9-10,15H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-(2,3,3-trimethylindol-1-ium-1-yl)propan-1-amine bromide?
3-(2,3,3-trimethylindol-1-ium-1-yl)propan-1-amine bromide has a molecular weight of 297.24 g/mol, XLogP of -0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3-trimethylindol-1-ium-1-yl)propan-1-amine bromide is sourced from PubChem (CID 10424688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).