trimethyl-[3-[4-[(E)-2-naphthalen-2-ylethenyl]pyridin-1-ium-1-yl]propyl]azanium dibromide

C23H28Br2N2 — CID 6446702

IUPACtrimethyl-[3-[4-[(E)-2-naphthalen-2-ylethenyl]pyridin-1-ium-1-yl]propyl]azanium dibromide
SMILESC[N+](C)(C)CCC[n+]1ccc(/C=C/c2ccc3ccccc3c2)cc1.[Br-].[Br-]
InChIInChI=1S/C23H28N2.2BrH/c1-25(2,3)18-6-15-24-16-13-20(14-17-24)9-10-21-11-12-22-7-4-5-8-23(22)19-21;;/h4-5,7-14,16-17,19H,6,15,18H2,1-3H3;2*1H/q+2;;/p-2/b10-9+;;
InChIKeyHMRUMUFBINEWNE-TTWKNDKESA-L
MW492.30 g/mol
LogP-1.60
Rot. Bonds6

About trimethyl-[3-[4-[(E)-2-naphthalen-2-ylethenyl]pyridin-1-ium-1-yl]propyl]azanium dibromide

trimethyl-[3-[4-[(E)-2-naphthalen-2-ylethenyl]pyridin-1-ium-1-yl]propyl]azanium dibromide (PubChem CID 6446702) has the molecular formula C23H28Br2N2 and a molecular weight of 492.30 g/mol. Its IUPAC name is trimethyl-[3-[4-[(E)-2-naphthalen-2-ylethenyl]pyridin-1-ium-1-yl]propyl]azanium dibromide.

Molecular Properties

Compound Nametrimethyl-[3-[4-[(E)-2-naphthalen-2-ylethenyl]pyridin-1-ium-1-yl]propyl]azanium dibromide
PubChem CID6446702
Molecular FormulaC23H28Br2N2
Molecular Weight492.30 g/mol
Exact Mass490.06
IUPAC Nametrimethyl-[3-[4-[(E)-2-naphthalen-2-ylethenyl]pyridin-1-ium-1-yl]propyl]azanium dibromide
SMILESC[N+](C)(C)CCC[n+]1ccc(/C=C/c2ccc3ccccc3c2)cc1.[Br-].[Br-]
InChIInChI=1S/C23H28N2.2BrH/c1-25(2,3)18-6-15-24-16-13-20(14-17-24)9-10-21-11-12-22-7-4-5-8-23(22)19-21;;/h4-5,7-14,16-17,19H,6,15,18H2,1-3H3;2*1H/q+2;;/p-2/b10-9+;;
InChIKeyHMRUMUFBINEWNE-TTWKNDKESA-L
XLogP-1.60
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.30
LogP ≤ 5-1.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-[(E)-2-naphthalen-2-ylethenyl]pyridin-1-ium-1-yl]propyl]azanium dibromide?
The IUPAC name of trimethyl-[3-[4-[(E)-2-naphthalen-2-ylethenyl]pyridin-1-ium-1-yl]propyl]azanium dibromide (CID 6446702) is trimethyl-[3-[4-[(E)-2-naphthalen-2-ylethenyl]pyridin-1-ium-1-yl]propyl]azanium dibromide.
What is the SMILES notation for trimethyl-[3-[4-[(E)-2-naphthalen-2-ylethenyl]pyridin-1-ium-1-yl]propyl]azanium dibromide?
The canonical SMILES for trimethyl-[3-[4-[(E)-2-naphthalen-2-ylethenyl]pyridin-1-ium-1-yl]propyl]azanium dibromide is C[N+](C)(C)CCC[n+]1ccc(/C=C/c2ccc3ccccc3c2)cc1.[Br-].[Br-].
What is the InChIKey of trimethyl-[3-[4-[(E)-2-naphthalen-2-ylethenyl]pyridin-1-ium-1-yl]propyl]azanium dibromide?
The InChIKey is HMRUMUFBINEWNE-TTWKNDKESA-L. The full InChI is InChI=1S/C23H28N2.2BrH/c1-25(2,3)18-6-15-24-16-13-20(14-17-24)9-10-21-11-12-22-7-4-5-8-23(22)19-21;;/h4-5,7-14,16-17,19H,6,15,18H2,1-3H3;2*1H/q+2;;/p-2/b10-9+;;.
What are the key properties of trimethyl-[3-[4-[(E)-2-naphthalen-2-ylethenyl]pyridin-1-ium-1-yl]propyl]azanium dibromide?
trimethyl-[3-[4-[(E)-2-naphthalen-2-ylethenyl]pyridin-1-ium-1-yl]propyl]azanium dibromide has a molecular weight of 492.30 g/mol, XLogP of -1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[4-[(E)-2-naphthalen-2-ylethenyl]pyridin-1-ium-1-yl]propyl]azanium dibromide is sourced from PubChem (CID 6446702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).