7-chloro-1-[[3-[3-[(7-chloro-4-pyrrolidin-1-ylquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide

C40H38Br2Cl2N4 — CID 11205090

IUPAC7-chloro-1-[[3-[3-[(7-chloro-4-pyrrolidin-1-ylquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide
SMILESClc1ccc2c(N3CCCC3)cc[n+](Cc3cccc(-c4cccc(C[n+]5ccc(N6CCCC6)c6ccc(Cl)cc65)c4)c3)c2c1.[Br-].[Br-]
InChIInChI=1S/C40H38Cl2N4.2BrH/c41-33-11-13-35-37(43-17-1-2-18-43)15-21-45(39(35)25-33)27-29-7-5-9-31(23-29)32-10-6-8-30(24-32)28-46-22-16-38(44-19-3-4-20-44)36-14-12-34(42)26-40(36)46;;/h5-16,21-26H,1-4,17-20,27-28H2;2*1H/q+2;;/p-2
InChIKeyXMJPZSXVADLEHT-UHFFFAOYSA-L
MW805.49 g/mol
LogP2.85
Rot. Bonds7

About 7-chloro-1-[[3-[3-[(7-chloro-4-pyrrolidin-1-ylquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide

7-chloro-1-[[3-[3-[(7-chloro-4-pyrrolidin-1-ylquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide (PubChem CID 11205090) has the molecular formula C40H38Br2Cl2N4 and a molecular weight of 805.49 g/mol. Its IUPAC name is 7-chloro-1-[[3-[3-[(7-chloro-4-pyrrolidin-1-ylquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide.

Molecular Properties

Compound Name7-chloro-1-[[3-[3-[(7-chloro-4-pyrrolidin-1-ylquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide
PubChem CID11205090
Molecular FormulaC40H38Br2Cl2N4
Molecular Weight805.49 g/mol
Exact Mass802.08
IUPAC Name7-chloro-1-[[3-[3-[(7-chloro-4-pyrrolidin-1-ylquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide
SMILESClc1ccc2c(N3CCCC3)cc[n+](Cc3cccc(-c4cccc(C[n+]5ccc(N6CCCC6)c6ccc(Cl)cc65)c4)c3)c2c1.[Br-].[Br-]
InChIInChI=1S/C40H38Cl2N4.2BrH/c41-33-11-13-35-37(43-17-1-2-18-43)15-21-45(39(35)25-33)27-29-7-5-9-31(23-29)32-10-6-8-30(24-32)28-46-22-16-38(44-19-3-4-20-44)36-14-12-34(42)26-40(36)46;;/h5-16,21-26H,1-4,17-20,27-28H2;2*1H/q+2;;/p-2
InChIKeyXMJPZSXVADLEHT-UHFFFAOYSA-L
XLogP2.85
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500805.49
LogP ≤ 52.85
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 7-chloro-1-[[3-[3-[(7-chloro-4-pyrrolidin-1-ylquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide?
The IUPAC name of 7-chloro-1-[[3-[3-[(7-chloro-4-pyrrolidin-1-ylquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide (CID 11205090) is 7-chloro-1-[[3-[3-[(7-chloro-4-pyrrolidin-1-ylquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide.
What is the SMILES notation for 7-chloro-1-[[3-[3-[(7-chloro-4-pyrrolidin-1-ylquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide?
The canonical SMILES for 7-chloro-1-[[3-[3-[(7-chloro-4-pyrrolidin-1-ylquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide is Clc1ccc2c(N3CCCC3)cc[n+](Cc3cccc(-c4cccc(C[n+]5ccc(N6CCCC6)c6ccc(Cl)cc65)c4)c3)c2c1.[Br-].[Br-].
What is the InChIKey of 7-chloro-1-[[3-[3-[(7-chloro-4-pyrrolidin-1-ylquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide?
The InChIKey is XMJPZSXVADLEHT-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H38Cl2N4.2BrH/c41-33-11-13-35-37(43-17-1-2-18-43)15-21-45(39(35)25-33)27-29-7-5-9-31(23-29)32-10-6-8-30(24-32)28-46-22-16-38(44-19-3-4-20-44)36-14-12-34(42)26-40(36)46;;/h5-16,21-26H,1-4,17-20,27-28H2;2*1H/q+2;;/p-2.
What are the key properties of 7-chloro-1-[[3-[3-[(7-chloro-4-pyrrolidin-1-ylquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide?
7-chloro-1-[[3-[3-[(7-chloro-4-pyrrolidin-1-ylquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide has a molecular weight of 805.49 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-[[3-[3-[(7-chloro-4-pyrrolidin-1-ylquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide is sourced from PubChem (CID 11205090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).