3-(1-methylpyrrolidin-2-yl)-1-[3-[4-[4-[3-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]propyl]phenyl]phenyl]propyl]pyridin-1-ium dibromide

C38H48Br2N4 — CID 46231881

IUPAC3-(1-methylpyrrolidin-2-yl)-1-[3-[4-[4-[3-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]propyl]phenyl]phenyl]propyl]pyridin-1-ium dibromide
SMILESCN1CCCC1c1ccc[n+](CCCc2ccc(-c3ccc(CCC[n+]4cccc(C5CCCN5C)c4)cc3)cc2)c1.[Br-].[Br-]
InChIInChI=1S/C38H48N4.2BrH/c1-39-23-7-13-37(39)35-11-5-27-41(29-35)25-3-9-31-15-19-33(20-16-31)34-21-17-32(18-22-34)10-4-26-42-28-6-12-36(30-42)38-14-8-24-40(38)2;;/h5-6,11-12,15-22,27-30,37-38H,3-4,7-10,13-14,23-26H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyJWKMKGISUAXUGD-UHFFFAOYSA-L
MW720.64 g/mol
LogP0.74
Rot. Bonds11

About 3-(1-methylpyrrolidin-2-yl)-1-[3-[4-[4-[3-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]propyl]phenyl]phenyl]propyl]pyridin-1-ium dibromide

3-(1-methylpyrrolidin-2-yl)-1-[3-[4-[4-[3-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]propyl]phenyl]phenyl]propyl]pyridin-1-ium dibromide (PubChem CID 46231881) has the molecular formula C38H48Br2N4 and a molecular weight of 720.64 g/mol. Its IUPAC name is 3-(1-methylpyrrolidin-2-yl)-1-[3-[4-[4-[3-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]propyl]phenyl]phenyl]propyl]pyridin-1-ium dibromide.

Molecular Properties

Compound Name3-(1-methylpyrrolidin-2-yl)-1-[3-[4-[4-[3-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]propyl]phenyl]phenyl]propyl]pyridin-1-ium dibromide
PubChem CID46231881
Molecular FormulaC38H48Br2N4
Molecular Weight720.64 g/mol
Exact Mass718.22
IUPAC Name3-(1-methylpyrrolidin-2-yl)-1-[3-[4-[4-[3-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]propyl]phenyl]phenyl]propyl]pyridin-1-ium dibromide
SMILESCN1CCCC1c1ccc[n+](CCCc2ccc(-c3ccc(CCC[n+]4cccc(C5CCCN5C)c4)cc3)cc2)c1.[Br-].[Br-]
InChIInChI=1S/C38H48N4.2BrH/c1-39-23-7-13-37(39)35-11-5-27-41(29-35)25-3-9-31-15-19-33(20-16-31)34-21-17-32(18-22-34)10-4-26-42-28-6-12-36(30-42)38-14-8-24-40(38)2;;/h5-6,11-12,15-22,27-30,37-38H,3-4,7-10,13-14,23-26H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyJWKMKGISUAXUGD-UHFFFAOYSA-L
XLogP0.74
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.64
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrrolidin-2-yl)-1-[3-[4-[4-[3-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]propyl]phenyl]phenyl]propyl]pyridin-1-ium dibromide?
The IUPAC name of 3-(1-methylpyrrolidin-2-yl)-1-[3-[4-[4-[3-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]propyl]phenyl]phenyl]propyl]pyridin-1-ium dibromide (CID 46231881) is 3-(1-methylpyrrolidin-2-yl)-1-[3-[4-[4-[3-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]propyl]phenyl]phenyl]propyl]pyridin-1-ium dibromide.
What is the SMILES notation for 3-(1-methylpyrrolidin-2-yl)-1-[3-[4-[4-[3-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]propyl]phenyl]phenyl]propyl]pyridin-1-ium dibromide?
The canonical SMILES for 3-(1-methylpyrrolidin-2-yl)-1-[3-[4-[4-[3-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]propyl]phenyl]phenyl]propyl]pyridin-1-ium dibromide is CN1CCCC1c1ccc[n+](CCCc2ccc(-c3ccc(CCC[n+]4cccc(C5CCCN5C)c4)cc3)cc2)c1.[Br-].[Br-].
What is the InChIKey of 3-(1-methylpyrrolidin-2-yl)-1-[3-[4-[4-[3-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]propyl]phenyl]phenyl]propyl]pyridin-1-ium dibromide?
The InChIKey is JWKMKGISUAXUGD-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H48N4.2BrH/c1-39-23-7-13-37(39)35-11-5-27-41(29-35)25-3-9-31-15-19-33(20-16-31)34-21-17-32(18-22-34)10-4-26-42-28-6-12-36(30-42)38-14-8-24-40(38)2;;/h5-6,11-12,15-22,27-30,37-38H,3-4,7-10,13-14,23-26H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 3-(1-methylpyrrolidin-2-yl)-1-[3-[4-[4-[3-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]propyl]phenyl]phenyl]propyl]pyridin-1-ium dibromide?
3-(1-methylpyrrolidin-2-yl)-1-[3-[4-[4-[3-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]propyl]phenyl]phenyl]propyl]pyridin-1-ium dibromide has a molecular weight of 720.64 g/mol, XLogP of 0.74, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrrolidin-2-yl)-1-[3-[4-[4-[3-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]propyl]phenyl]phenyl]propyl]pyridin-1-ium dibromide is sourced from PubChem (CID 46231881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).