1-[[4-[2-[4-[(4-aminopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-amine dibromide

C26H28Br2N4 — CID 10792883

IUPAC1-[[4-[2-[4-[(4-aminopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-amine dibromide
SMILESNc1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N)cc4)cc3)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C26H26N4.2BrH/c27-25-11-15-29(16-12-25)19-23-7-3-21(4-8-23)1-2-22-5-9-24(10-6-22)20-30-17-13-26(28)14-18-30;;/h3-18,27-28H,1-2,19-20H2;2*1H
InChIKeyLPCMHRUHCDETSP-UHFFFAOYSA-N
MW556.35 g/mol
LogP-2.68
Rot. Bonds7

About 1-[[4-[2-[4-[(4-aminopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-amine dibromide

1-[[4-[2-[4-[(4-aminopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-amine dibromide (PubChem CID 10792883) has the molecular formula C26H28Br2N4 and a molecular weight of 556.35 g/mol. Its IUPAC name is 1-[[4-[2-[4-[(4-aminopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-amine dibromide.

Molecular Properties

Compound Name1-[[4-[2-[4-[(4-aminopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-amine dibromide
PubChem CID10792883
Molecular FormulaC26H28Br2N4
Molecular Weight556.35 g/mol
Exact Mass554.07
IUPAC Name1-[[4-[2-[4-[(4-aminopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-amine dibromide
SMILESNc1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N)cc4)cc3)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C26H26N4.2BrH/c27-25-11-15-29(16-12-25)19-23-7-3-21(4-8-23)1-2-22-5-9-24(10-6-22)20-30-17-13-26(28)14-18-30;;/h3-18,27-28H,1-2,19-20H2;2*1H
InChIKeyLPCMHRUHCDETSP-UHFFFAOYSA-N
XLogP-2.68
TPSA59.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.35
LogP ≤ 5-2.68
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-[[4-[2-[4-[(4-aminopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-amine dibromide?
The IUPAC name of 1-[[4-[2-[4-[(4-aminopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-amine dibromide (CID 10792883) is 1-[[4-[2-[4-[(4-aminopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-amine dibromide.
What is the SMILES notation for 1-[[4-[2-[4-[(4-aminopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-amine dibromide?
The canonical SMILES for 1-[[4-[2-[4-[(4-aminopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-amine dibromide is Nc1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N)cc4)cc3)cc2)cc1.[Br-].[Br-].
What is the InChIKey of 1-[[4-[2-[4-[(4-aminopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-amine dibromide?
The InChIKey is LPCMHRUHCDETSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4.2BrH/c27-25-11-15-29(16-12-25)19-23-7-3-21(4-8-23)1-2-22-5-9-24(10-6-22)20-30-17-13-26(28)14-18-30;;/h3-18,27-28H,1-2,19-20H2;2*1H.
What are the key properties of 1-[[4-[2-[4-[(4-aminopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-amine dibromide?
1-[[4-[2-[4-[(4-aminopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-amine dibromide has a molecular weight of 556.35 g/mol, XLogP of -2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-[4-[(4-aminopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-amine dibromide is sourced from PubChem (CID 10792883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).