trimethyl-[3-[4-[2-(1-methylindol-3-yl)ethyl]pyridin-1-ium-1-yl]propyl]azanium dibromide

C22H31Br2N3 — CID 21116429

IUPACtrimethyl-[3-[4-[2-(1-methylindol-3-yl)ethyl]pyridin-1-ium-1-yl]propyl]azanium dibromide
SMILESCn1cc(CCc2cc[n+](CCC[N+](C)(C)C)cc2)c2ccccc21.[Br-].[Br-]
InChIInChI=1S/C22H31N3.2BrH/c1-23-18-20(21-8-5-6-9-22(21)23)11-10-19-12-15-24(16-13-19)14-7-17-25(2,3)4;;/h5-6,8-9,12-13,15-16,18H,7,10-11,14,17H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyUPQTXXNTCYWTLP-UHFFFAOYSA-L
MW497.32 g/mol
LogP-2.64
Rot. Bonds7

About trimethyl-[3-[4-[2-(1-methylindol-3-yl)ethyl]pyridin-1-ium-1-yl]propyl]azanium dibromide

trimethyl-[3-[4-[2-(1-methylindol-3-yl)ethyl]pyridin-1-ium-1-yl]propyl]azanium dibromide (PubChem CID 21116429) has the molecular formula C22H31Br2N3 and a molecular weight of 497.32 g/mol. Its IUPAC name is trimethyl-[3-[4-[2-(1-methylindol-3-yl)ethyl]pyridin-1-ium-1-yl]propyl]azanium dibromide.

Molecular Properties

Compound Nametrimethyl-[3-[4-[2-(1-methylindol-3-yl)ethyl]pyridin-1-ium-1-yl]propyl]azanium dibromide
PubChem CID21116429
Molecular FormulaC22H31Br2N3
Molecular Weight497.32 g/mol
Exact Mass495.09
IUPAC Nametrimethyl-[3-[4-[2-(1-methylindol-3-yl)ethyl]pyridin-1-ium-1-yl]propyl]azanium dibromide
SMILESCn1cc(CCc2cc[n+](CCC[N+](C)(C)C)cc2)c2ccccc21.[Br-].[Br-]
InChIInChI=1S/C22H31N3.2BrH/c1-23-18-20(21-8-5-6-9-22(21)23)11-10-19-12-15-24(16-13-19)14-7-17-25(2,3)4;;/h5-6,8-9,12-13,15-16,18H,7,10-11,14,17H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyUPQTXXNTCYWTLP-UHFFFAOYSA-L
XLogP-2.64
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.32
LogP ≤ 5-2.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[4-[2-(1-methylindol-3-yl)ethyl]pyridin-1-ium-1-yl]propyl]azanium dibromide?
The IUPAC name of trimethyl-[3-[4-[2-(1-methylindol-3-yl)ethyl]pyridin-1-ium-1-yl]propyl]azanium dibromide (CID 21116429) is trimethyl-[3-[4-[2-(1-methylindol-3-yl)ethyl]pyridin-1-ium-1-yl]propyl]azanium dibromide.
What is the SMILES notation for trimethyl-[3-[4-[2-(1-methylindol-3-yl)ethyl]pyridin-1-ium-1-yl]propyl]azanium dibromide?
The canonical SMILES for trimethyl-[3-[4-[2-(1-methylindol-3-yl)ethyl]pyridin-1-ium-1-yl]propyl]azanium dibromide is Cn1cc(CCc2cc[n+](CCC[N+](C)(C)C)cc2)c2ccccc21.[Br-].[Br-].
What is the InChIKey of trimethyl-[3-[4-[2-(1-methylindol-3-yl)ethyl]pyridin-1-ium-1-yl]propyl]azanium dibromide?
The InChIKey is UPQTXXNTCYWTLP-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H31N3.2BrH/c1-23-18-20(21-8-5-6-9-22(21)23)11-10-19-12-15-24(16-13-19)14-7-17-25(2,3)4;;/h5-6,8-9,12-13,15-16,18H,7,10-11,14,17H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of trimethyl-[3-[4-[2-(1-methylindol-3-yl)ethyl]pyridin-1-ium-1-yl]propyl]azanium dibromide?
trimethyl-[3-[4-[2-(1-methylindol-3-yl)ethyl]pyridin-1-ium-1-yl]propyl]azanium dibromide has a molecular weight of 497.32 g/mol, XLogP of -2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[4-[2-(1-methylindol-3-yl)ethyl]pyridin-1-ium-1-yl]propyl]azanium dibromide is sourced from PubChem (CID 21116429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).