3-[(2S)-1-methylpyrrolidin-2-yl]-1-[5-[2,4,5-tris[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium tetrabromide

C66H82Br4N8 — CID 73355980

IUPAC3-[(2S)-1-methylpyrrolidin-2-yl]-1-[5-[2,4,5-tris[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium tetrabromide
SMILESCN1CCC[C@H]1c1ccc[n+](CCCC#Cc2cc(C#CCCC[n+]3cccc([C@@H]4CCCN4C)c3)c(C#CCCC[n+]3cccc([C@@H]4CCCN4C)c3)cc2C#CCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[Br-].[Br-].[Br-].[Br-]
InChIInChI=1S/C66H82N8.4BrH/c1-67-37-21-33-63(67)59-29-17-45-71(51-59)41-13-5-9-25-55-49-57(27-11-7-15-43-73-47-19-31-61(53-73)65-35-23-39-69(65)3)58(28-12-8-16-44-74-48-20-32-62(54-74)66-36-24-40-70(66)4)50-56(55)26-10-6-14-42-72-46-18-30-60(52-72)64-34-22-38-68(64)2;;;;/h17-20,29-32,45-54,63-66H,5-8,13-16,21-24,33-44H2,1-4H3;4*1H/q+4;;;;/p-4/t63-,64-,65-,66-;;;;/m0..../s1
InChIKeyBDASJZUZDDHAEB-ZMKFWDOISA-J
MW1307.05 g/mol
LogP-2.75
Rot. Bonds16

About 3-[(2S)-1-methylpyrrolidin-2-yl]-1-[5-[2,4,5-tris[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium tetrabromide

3-[(2S)-1-methylpyrrolidin-2-yl]-1-[5-[2,4,5-tris[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium tetrabromide (PubChem CID 73355980) has the molecular formula C66H82Br4N8 and a molecular weight of 1307.05 g/mol. Its IUPAC name is 3-[(2S)-1-methylpyrrolidin-2-yl]-1-[5-[2,4,5-tris[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium tetrabromide.

Molecular Properties

Compound Name3-[(2S)-1-methylpyrrolidin-2-yl]-1-[5-[2,4,5-tris[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium tetrabromide
PubChem CID73355980
Molecular FormulaC66H82Br4N8
Molecular Weight1307.05 g/mol
Exact Mass1302.34
IUPAC Name3-[(2S)-1-methylpyrrolidin-2-yl]-1-[5-[2,4,5-tris[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium tetrabromide
SMILESCN1CCC[C@H]1c1ccc[n+](CCCC#Cc2cc(C#CCCC[n+]3cccc([C@@H]4CCCN4C)c3)c(C#CCCC[n+]3cccc([C@@H]4CCCN4C)c3)cc2C#CCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[Br-].[Br-].[Br-].[Br-]
InChIInChI=1S/C66H82N8.4BrH/c1-67-37-21-33-63(67)59-29-17-45-71(51-59)41-13-5-9-25-55-49-57(27-11-7-15-43-73-47-19-31-61(53-73)65-35-23-39-69(65)3)58(28-12-8-16-44-74-48-20-32-62(54-74)66-36-24-40-70(66)4)50-56(55)26-10-6-14-42-72-46-18-30-60(52-72)64-34-22-38-68(64)2;;;;/h17-20,29-32,45-54,63-66H,5-8,13-16,21-24,33-44H2,1-4H3;4*1H/q+4;;;;/p-4/t63-,64-,65-,66-;;;;/m0..../s1
InChIKeyBDASJZUZDDHAEB-ZMKFWDOISA-J
XLogP-2.75
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001307.05
LogP ≤ 5-2.75
H-Bond Donors ≤ 50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-methylpyrrolidin-2-yl]-1-[5-[2,4,5-tris[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium tetrabromide?
The IUPAC name of 3-[(2S)-1-methylpyrrolidin-2-yl]-1-[5-[2,4,5-tris[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium tetrabromide (CID 73355980) is 3-[(2S)-1-methylpyrrolidin-2-yl]-1-[5-[2,4,5-tris[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium tetrabromide.
What is the SMILES notation for 3-[(2S)-1-methylpyrrolidin-2-yl]-1-[5-[2,4,5-tris[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium tetrabromide?
The canonical SMILES for 3-[(2S)-1-methylpyrrolidin-2-yl]-1-[5-[2,4,5-tris[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium tetrabromide is CN1CCC[C@H]1c1ccc[n+](CCCC#Cc2cc(C#CCCC[n+]3cccc([C@@H]4CCCN4C)c3)c(C#CCCC[n+]3cccc([C@@H]4CCCN4C)c3)cc2C#CCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[Br-].[Br-].[Br-].[Br-].
What is the InChIKey of 3-[(2S)-1-methylpyrrolidin-2-yl]-1-[5-[2,4,5-tris[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium tetrabromide?
The InChIKey is BDASJZUZDDHAEB-ZMKFWDOISA-J. The full InChI is InChI=1S/C66H82N8.4BrH/c1-67-37-21-33-63(67)59-29-17-45-71(51-59)41-13-5-9-25-55-49-57(27-11-7-15-43-73-47-19-31-61(53-73)65-35-23-39-69(65)3)58(28-12-8-16-44-74-48-20-32-62(54-74)66-36-24-40-70(66)4)50-56(55)26-10-6-14-42-72-46-18-30-60(52-72)64-34-22-38-68(64)2;;;;/h17-20,29-32,45-54,63-66H,5-8,13-16,21-24,33-44H2,1-4H3;4*1H/q+4;;;;/p-4/t63-,64-,65-,66-;;;;/m0..../s1.
What are the key properties of 3-[(2S)-1-methylpyrrolidin-2-yl]-1-[5-[2,4,5-tris[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium tetrabromide?
3-[(2S)-1-methylpyrrolidin-2-yl]-1-[5-[2,4,5-tris[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium tetrabromide has a molecular weight of 1307.05 g/mol, XLogP of -2.75, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-methylpyrrolidin-2-yl]-1-[5-[2,4,5-tris[5-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium tetrabromide is sourced from PubChem (CID 73355980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).