3-(1-methylpyrrolidin-2-yl)-1-[3-[3-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydropyridin-1-ium-1-yl]propyl]-5-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propyl]phenyl]propyl]pyridin-1-ium

C45H65N6+3 — CID 70868806

IUPAC3-(1-methylpyrrolidin-2-yl)-1-[3-[3-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydropyridin-1-ium-1-yl]propyl]-5-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propyl]phenyl]propyl]pyridin-1-ium
SMILESCN1CCCC1c1ccc[n+](CCCc2cc(CCC[N+]3=CC([C@@H]4CCCN4C)CC=C3)cc(CCC[n+]3cccc([C@@H]4CCCN4C)c3)c2)c1
InChIInChI=1S/C45H65N6/c1-46-22-10-19-43(46)40-16-7-28-49(34-40)25-4-13-37-31-38(14-5-26-50-29-8-17-41(35-50)44-20-11-23-47(44)2)33-39(32-37)15-6-27-51-30-9-18-42(36-51)45-21-12-24-48(45)3/h7-9,16-17,28-36,42-45H,4-6,10-15,18-27H2,1-3H3/q+3/t42?,43-,44?,45-/m0/s1
InChIKeyXANXRXJRBOALJJ-NADQXACSSA-N
MW690.06 g/mol
LogP6.70
Rot. Bonds15

About 3-(1-methylpyrrolidin-2-yl)-1-[3-[3-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydropyridin-1-ium-1-yl]propyl]-5-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propyl]phenyl]propyl]pyridin-1-ium

3-(1-methylpyrrolidin-2-yl)-1-[3-[3-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydropyridin-1-ium-1-yl]propyl]-5-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propyl]phenyl]propyl]pyridin-1-ium (PubChem CID 70868806) has the molecular formula C45H65N6+3 and a molecular weight of 690.06 g/mol. Its IUPAC name is 3-(1-methylpyrrolidin-2-yl)-1-[3-[3-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydropyridin-1-ium-1-yl]propyl]-5-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propyl]phenyl]propyl]pyridin-1-ium.

Molecular Properties

Compound Name3-(1-methylpyrrolidin-2-yl)-1-[3-[3-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydropyridin-1-ium-1-yl]propyl]-5-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propyl]phenyl]propyl]pyridin-1-ium
PubChem CID70868806
Molecular FormulaC45H65N6+3
Molecular Weight690.06 g/mol
Exact Mass689.53
IUPAC Name3-(1-methylpyrrolidin-2-yl)-1-[3-[3-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydropyridin-1-ium-1-yl]propyl]-5-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propyl]phenyl]propyl]pyridin-1-ium
SMILESCN1CCCC1c1ccc[n+](CCCc2cc(CCC[N+]3=CC([C@@H]4CCCN4C)CC=C3)cc(CCC[n+]3cccc([C@@H]4CCCN4C)c3)c2)c1
InChIInChI=1S/C45H65N6/c1-46-22-10-19-43(46)40-16-7-28-49(34-40)25-4-13-37-31-38(14-5-26-50-29-8-17-41(35-50)44-20-11-23-47(44)2)33-39(32-37)15-6-27-51-30-9-18-42(36-51)45-21-12-24-48(45)3/h7-9,16-17,28-36,42-45H,4-6,10-15,18-27H2,1-3H3/q+3/t42?,43-,44?,45-/m0/s1
InChIKeyXANXRXJRBOALJJ-NADQXACSSA-N
XLogP6.70
TPSA20.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.06
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(1-methylpyrrolidin-2-yl)-1-[3-[3-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydropyridin-1-ium-1-yl]propyl]-5-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propyl]phenyl]propyl]pyridin-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrrolidin-2-yl)-1-[3-[3-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydropyridin-1-ium-1-yl]propyl]-5-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propyl]phenyl]propyl]pyridin-1-ium?
The IUPAC name of 3-(1-methylpyrrolidin-2-yl)-1-[3-[3-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydropyridin-1-ium-1-yl]propyl]-5-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propyl]phenyl]propyl]pyridin-1-ium (CID 70868806) is 3-(1-methylpyrrolidin-2-yl)-1-[3-[3-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydropyridin-1-ium-1-yl]propyl]-5-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propyl]phenyl]propyl]pyridin-1-ium.
What is the SMILES notation for 3-(1-methylpyrrolidin-2-yl)-1-[3-[3-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydropyridin-1-ium-1-yl]propyl]-5-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propyl]phenyl]propyl]pyridin-1-ium?
The canonical SMILES for 3-(1-methylpyrrolidin-2-yl)-1-[3-[3-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydropyridin-1-ium-1-yl]propyl]-5-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propyl]phenyl]propyl]pyridin-1-ium is CN1CCCC1c1ccc[n+](CCCc2cc(CCC[N+]3=CC([C@@H]4CCCN4C)CC=C3)cc(CCC[n+]3cccc([C@@H]4CCCN4C)c3)c2)c1.
What is the InChIKey of 3-(1-methylpyrrolidin-2-yl)-1-[3-[3-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydropyridin-1-ium-1-yl]propyl]-5-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propyl]phenyl]propyl]pyridin-1-ium?
The InChIKey is XANXRXJRBOALJJ-NADQXACSSA-N. The full InChI is InChI=1S/C45H65N6/c1-46-22-10-19-43(46)40-16-7-28-49(34-40)25-4-13-37-31-38(14-5-26-50-29-8-17-41(35-50)44-20-11-23-47(44)2)33-39(32-37)15-6-27-51-30-9-18-42(36-51)45-21-12-24-48(45)3/h7-9,16-17,28-36,42-45H,4-6,10-15,18-27H2,1-3H3/q+3/t42?,43-,44?,45-/m0/s1.
What are the key properties of 3-(1-methylpyrrolidin-2-yl)-1-[3-[3-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydropyridin-1-ium-1-yl]propyl]-5-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propyl]phenyl]propyl]pyridin-1-ium?
3-(1-methylpyrrolidin-2-yl)-1-[3-[3-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydropyridin-1-ium-1-yl]propyl]-5-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propyl]phenyl]propyl]pyridin-1-ium has a molecular weight of 690.06 g/mol, XLogP of 6.70, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrrolidin-2-yl)-1-[3-[3-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]-3,4-dihydropyridin-1-ium-1-yl]propyl]-5-[3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propyl]phenyl]propyl]pyridin-1-ium is sourced from PubChem (CID 70868806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).