2-[[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide

C25H36BrN3O2 — CID 122188153

IUPAC2-[[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide
SMILESCN1CCC[C@H]1c1ccc[n+](CCCCCNCC2CCc3ccc(O)cc3O2)c1.[Br-]
InChIInChI=1S/C25H35N3O2.BrH/c1-27-14-6-8-24(27)21-7-5-16-28(19-21)15-4-2-3-13-26-18-23-12-10-20-9-11-22(29)17-25(20)30-23;/h5,7,9,11,16-17,19,23-24,26H,2-4,6,8,10,12-15,18H2,1H3;1H/t23?,24-;/m0./s1
InChIKeyRMUPCYORZHHTBX-ZAPAOSNUSA-N
MW490.49 g/mol
LogP0.60
Rot. Bonds9

About 2-[[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide

2-[[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide (PubChem CID 122188153) has the molecular formula C25H36BrN3O2 and a molecular weight of 490.49 g/mol. Its IUPAC name is 2-[[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide.

Molecular Properties

Compound Name2-[[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide
PubChem CID122188153
Molecular FormulaC25H36BrN3O2
Molecular Weight490.49 g/mol
Exact Mass489.20
IUPAC Name2-[[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide
SMILESCN1CCC[C@H]1c1ccc[n+](CCCCCNCC2CCc3ccc(O)cc3O2)c1.[Br-]
InChIInChI=1S/C25H35N3O2.BrH/c1-27-14-6-8-24(27)21-7-5-16-28(19-21)15-4-2-3-13-26-18-23-12-10-20-9-11-22(29)17-25(20)30-23;/h5,7,9,11,16-17,19,23-24,26H,2-4,6,8,10,12-15,18H2,1H3;1H/t23?,24-;/m0./s1
InChIKeyRMUPCYORZHHTBX-ZAPAOSNUSA-N
XLogP0.60
TPSA48.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 50.60
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-[[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide?
The IUPAC name of 2-[[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide (CID 122188153) is 2-[[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide.
What is the SMILES notation for 2-[[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide?
The canonical SMILES for 2-[[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide is CN1CCC[C@H]1c1ccc[n+](CCCCCNCC2CCc3ccc(O)cc3O2)c1.[Br-].
What is the InChIKey of 2-[[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide?
The InChIKey is RMUPCYORZHHTBX-ZAPAOSNUSA-N. The full InChI is InChI=1S/C25H35N3O2.BrH/c1-27-14-6-8-24(27)21-7-5-16-28(19-21)15-4-2-3-13-26-18-23-12-10-20-9-11-22(29)17-25(20)30-23;/h5,7,9,11,16-17,19,23-24,26H,2-4,6,8,10,12-15,18H2,1H3;1H/t23?,24-;/m0./s1.
What are the key properties of 2-[[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide?
2-[[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide has a molecular weight of 490.49 g/mol, XLogP of 0.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pentylamino]methyl]-3,4-dihydro-2H-chromen-7-ol bromide is sourced from PubChem (CID 122188153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).