3-[(2R)-1-methylpyrrolidin-2-yl]-1-[5-[3-[5-[3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium

C36H44N4+2 — CID 59243246

IUPAC3-[(2R)-1-methylpyrrolidin-2-yl]-1-[5-[3-[5-[3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium
SMILESCN1CCC[C@@H]1c1ccc[n+](CCCC#Cc2cccc(C#CCCC[n+]3cccc([C@H]4CCCN4C)c3)c2)c1
InChIInChI=1S/C36H44N4/c1-37-22-12-20-35(37)33-18-10-26-39(29-33)24-7-3-5-14-31-16-9-17-32(28-31)15-6-4-8-25-40-27-11-19-34(30-40)36-21-13-23-38(36)2/h9-11,16-19,26-30,35-36H,3-4,7-8,12-13,20-25H2,1-2H3/q+2/t35-,36-/m1/s1
InChIKeyBWVXWRKDHWWLDO-LQFQNGICSA-N
MW532.78 g/mol
LogP5.46
Rot. Bonds8

About 3-[(2R)-1-methylpyrrolidin-2-yl]-1-[5-[3-[5-[3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium

3-[(2R)-1-methylpyrrolidin-2-yl]-1-[5-[3-[5-[3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium (PubChem CID 59243246) has the molecular formula C36H44N4+2 and a molecular weight of 532.78 g/mol. Its IUPAC name is 3-[(2R)-1-methylpyrrolidin-2-yl]-1-[5-[3-[5-[3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium.

Molecular Properties

Compound Name3-[(2R)-1-methylpyrrolidin-2-yl]-1-[5-[3-[5-[3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium
PubChem CID59243246
Molecular FormulaC36H44N4+2
Molecular Weight532.78 g/mol
Exact Mass532.36
IUPAC Name3-[(2R)-1-methylpyrrolidin-2-yl]-1-[5-[3-[5-[3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium
SMILESCN1CCC[C@@H]1c1ccc[n+](CCCC#Cc2cccc(C#CCCC[n+]3cccc([C@H]4CCCN4C)c3)c2)c1
InChIInChI=1S/C36H44N4/c1-37-22-12-20-35(37)33-18-10-26-39(29-33)24-7-3-5-14-31-16-9-17-32(28-31)15-6-4-8-25-40-27-11-19-34(30-40)36-21-13-23-38(36)2/h9-11,16-19,26-30,35-36H,3-4,7-8,12-13,20-25H2,1-2H3/q+2/t35-,36-/m1/s1
InChIKeyBWVXWRKDHWWLDO-LQFQNGICSA-N
XLogP5.46
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.78
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 44593643
(1R,2R,4R)-2-[5-(6-fluoro-2-pyridinyl)-3-pyridinyl]-7-methyl-7-azabicyclo[2.2.1]heptane
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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-methylpyrrolidin-2-yl]-1-[5-[3-[5-[3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium?
The IUPAC name of 3-[(2R)-1-methylpyrrolidin-2-yl]-1-[5-[3-[5-[3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium (CID 59243246) is 3-[(2R)-1-methylpyrrolidin-2-yl]-1-[5-[3-[5-[3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium.
What is the SMILES notation for 3-[(2R)-1-methylpyrrolidin-2-yl]-1-[5-[3-[5-[3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium?
The canonical SMILES for 3-[(2R)-1-methylpyrrolidin-2-yl]-1-[5-[3-[5-[3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium is CN1CCC[C@@H]1c1ccc[n+](CCCC#Cc2cccc(C#CCCC[n+]3cccc([C@H]4CCCN4C)c3)c2)c1.
What is the InChIKey of 3-[(2R)-1-methylpyrrolidin-2-yl]-1-[5-[3-[5-[3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium?
The InChIKey is BWVXWRKDHWWLDO-LQFQNGICSA-N. The full InChI is InChI=1S/C36H44N4/c1-37-22-12-20-35(37)33-18-10-26-39(29-33)24-7-3-5-14-31-16-9-17-32(28-31)15-6-4-8-25-40-27-11-19-34(30-40)36-21-13-23-38(36)2/h9-11,16-19,26-30,35-36H,3-4,7-8,12-13,20-25H2,1-2H3/q+2/t35-,36-/m1/s1.
What are the key properties of 3-[(2R)-1-methylpyrrolidin-2-yl]-1-[5-[3-[5-[3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium?
3-[(2R)-1-methylpyrrolidin-2-yl]-1-[5-[3-[5-[3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium has a molecular weight of 532.78 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-methylpyrrolidin-2-yl]-1-[5-[3-[5-[3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium is sourced from PubChem (CID 59243246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).