2-[[6-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]hexylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide

C26H38BrN3O2 — CID 122188155

IUPAC2-[[6-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]hexylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide
SMILESCN1CCC[C@H]1c1ccc[n+](CCCCCCNCC2CCc3ccc(O)cc3O2)c1.[Br-]
InChIInChI=1S/C26H37N3O2.BrH/c1-28-15-7-9-25(28)22-8-6-17-29(20-22)16-5-3-2-4-14-27-19-24-13-11-21-10-12-23(30)18-26(21)31-24;/h6,8,10,12,17-18,20,24-25,27H,2-5,7,9,11,13-16,19H2,1H3;1H/t24?,25-;/m0./s1
InChIKeyBNPZQIJALSSGBJ-MRUATQDUSA-N
MW504.51 g/mol
LogP0.99
Rot. Bonds10

About 2-[[6-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]hexylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide

2-[[6-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]hexylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide (PubChem CID 122188155) has the molecular formula C26H38BrN3O2 and a molecular weight of 504.51 g/mol. Its IUPAC name is 2-[[6-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]hexylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide.

Molecular Properties

Compound Name2-[[6-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]hexylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide
PubChem CID122188155
Molecular FormulaC26H38BrN3O2
Molecular Weight504.51 g/mol
Exact Mass503.21
IUPAC Name2-[[6-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]hexylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide
SMILESCN1CCC[C@H]1c1ccc[n+](CCCCCCNCC2CCc3ccc(O)cc3O2)c1.[Br-]
InChIInChI=1S/C26H37N3O2.BrH/c1-28-15-7-9-25(28)22-8-6-17-29(20-22)16-5-3-2-4-14-27-19-24-13-11-21-10-12-23(30)18-26(21)31-24;/h6,8,10,12,17-18,20,24-25,27H,2-5,7,9,11,13-16,19H2,1H3;1H/t24?,25-;/m0./s1
InChIKeyBNPZQIJALSSGBJ-MRUATQDUSA-N
XLogP0.99
TPSA48.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]hexylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide?
The IUPAC name of 2-[[6-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]hexylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide (CID 122188155) is 2-[[6-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]hexylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide.
What is the SMILES notation for 2-[[6-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]hexylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide?
The canonical SMILES for 2-[[6-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]hexylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide is CN1CCC[C@H]1c1ccc[n+](CCCCCCNCC2CCc3ccc(O)cc3O2)c1.[Br-].
What is the InChIKey of 2-[[6-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]hexylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide?
The InChIKey is BNPZQIJALSSGBJ-MRUATQDUSA-N. The full InChI is InChI=1S/C26H37N3O2.BrH/c1-28-15-7-9-25(28)22-8-6-17-29(20-22)16-5-3-2-4-14-27-19-24-13-11-21-10-12-23(30)18-26(21)31-24;/h6,8,10,12,17-18,20,24-25,27H,2-5,7,9,11,13-16,19H2,1H3;1H/t24?,25-;/m0./s1.
What are the key properties of 2-[[6-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]hexylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide?
2-[[6-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]hexylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide has a molecular weight of 504.51 g/mol, XLogP of 0.99, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]hexylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide is sourced from PubChem (CID 122188155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).