1-[[3-[3-[(4-amino-3-methylquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-3-methylquinolin-1-ium-4-amine dibromide

C34H32Br2N4 — CID 11388209

IUPAC1-[[3-[3-[(4-amino-3-methylquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-3-methylquinolin-1-ium-4-amine dibromide
SMILESCc1c[n+](Cc2cccc(-c3cccc(C[n+]4cc(C)c(N)c5ccccc54)c3)c2)c2ccccc2c1N.[Br-].[Br-]
InChIInChI=1S/C34H30N4.2BrH/c1-23-19-37(31-15-5-3-13-29(31)33(23)35)21-25-9-7-11-27(17-25)28-12-8-10-26(18-28)22-38-20-24(2)34(36)30-14-4-6-16-32(30)38;;/h3-20,35-36H,21-22H2,1-2H3;2*1H
InChIKeyGIYUNIJMQRTNDJ-UHFFFAOYSA-N
MW656.47 g/mol
LogP0.12
Rot. Bonds5

About 1-[[3-[3-[(4-amino-3-methylquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-3-methylquinolin-1-ium-4-amine dibromide

1-[[3-[3-[(4-amino-3-methylquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-3-methylquinolin-1-ium-4-amine dibromide (PubChem CID 11388209) has the molecular formula C34H32Br2N4 and a molecular weight of 656.47 g/mol. Its IUPAC name is 1-[[3-[3-[(4-amino-3-methylquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-3-methylquinolin-1-ium-4-amine dibromide.

Molecular Properties

Compound Name1-[[3-[3-[(4-amino-3-methylquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-3-methylquinolin-1-ium-4-amine dibromide
PubChem CID11388209
Molecular FormulaC34H32Br2N4
Molecular Weight656.47 g/mol
Exact Mass654.10
IUPAC Name1-[[3-[3-[(4-amino-3-methylquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-3-methylquinolin-1-ium-4-amine dibromide
SMILESCc1c[n+](Cc2cccc(-c3cccc(C[n+]4cc(C)c(N)c5ccccc54)c3)c2)c2ccccc2c1N.[Br-].[Br-]
InChIInChI=1S/C34H30N4.2BrH/c1-23-19-37(31-15-5-3-13-29(31)33(23)35)21-25-9-7-11-27(17-25)28-12-8-10-26(18-28)22-38-20-24(2)34(36)30-14-4-6-16-32(30)38;;/h3-20,35-36H,21-22H2,1-2H3;2*1H
InChIKeyGIYUNIJMQRTNDJ-UHFFFAOYSA-N
XLogP0.12
TPSA59.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.47
LogP ≤ 50.12
H-Bond Donors ≤ 52
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 1-[[3-[3-[(4-amino-3-methylquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-3-methylquinolin-1-ium-4-amine dibromide?
The IUPAC name of 1-[[3-[3-[(4-amino-3-methylquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-3-methylquinolin-1-ium-4-amine dibromide (CID 11388209) is 1-[[3-[3-[(4-amino-3-methylquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-3-methylquinolin-1-ium-4-amine dibromide.
What is the SMILES notation for 1-[[3-[3-[(4-amino-3-methylquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-3-methylquinolin-1-ium-4-amine dibromide?
The canonical SMILES for 1-[[3-[3-[(4-amino-3-methylquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-3-methylquinolin-1-ium-4-amine dibromide is Cc1c[n+](Cc2cccc(-c3cccc(C[n+]4cc(C)c(N)c5ccccc54)c3)c2)c2ccccc2c1N.[Br-].[Br-].
What is the InChIKey of 1-[[3-[3-[(4-amino-3-methylquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-3-methylquinolin-1-ium-4-amine dibromide?
The InChIKey is GIYUNIJMQRTNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4.2BrH/c1-23-19-37(31-15-5-3-13-29(31)33(23)35)21-25-9-7-11-27(17-25)28-12-8-10-26(18-28)22-38-20-24(2)34(36)30-14-4-6-16-32(30)38;;/h3-20,35-36H,21-22H2,1-2H3;2*1H.
What are the key properties of 1-[[3-[3-[(4-amino-3-methylquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-3-methylquinolin-1-ium-4-amine dibromide?
1-[[3-[3-[(4-amino-3-methylquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-3-methylquinolin-1-ium-4-amine dibromide has a molecular weight of 656.47 g/mol, XLogP of 0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[3-[(4-amino-3-methylquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-3-methylquinolin-1-ium-4-amine dibromide is sourced from PubChem (CID 11388209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).