3-[[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methylamino]phenol bromide

C27H28BrN3O — CID 72696087

IUPAC3-[[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methylamino]phenol bromide
SMILESCN(C)c1cc[n+](Cc2ccc(-c3ccc(CNc4cccc(O)c4)cc3)cc2)cc1.[Br-]
InChIInChI=1S/C27H27N3O.BrH/c1-29(2)26-14-16-30(17-15-26)20-22-8-12-24(13-9-22)23-10-6-21(7-11-23)19-28-25-4-3-5-27(31)18-25;/h3-18,28H,19-20H2,1-2H3;1H
InChIKeyVSMSSRVYJFISCB-UHFFFAOYSA-N
MW490.45 g/mol
LogP2.08
Rot. Bonds7

About 3-[[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methylamino]phenol bromide

3-[[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methylamino]phenol bromide (PubChem CID 72696087) has the molecular formula C27H28BrN3O and a molecular weight of 490.45 g/mol. Its IUPAC name is 3-[[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methylamino]phenol bromide.

Molecular Properties

Compound Name3-[[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methylamino]phenol bromide
PubChem CID72696087
Molecular FormulaC27H28BrN3O
Molecular Weight490.45 g/mol
Exact Mass489.14
IUPAC Name3-[[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methylamino]phenol bromide
SMILESCN(C)c1cc[n+](Cc2ccc(-c3ccc(CNc4cccc(O)c4)cc3)cc2)cc1.[Br-]
InChIInChI=1S/C27H27N3O.BrH/c1-29(2)26-14-16-30(17-15-26)20-22-8-12-24(13-9-22)23-10-6-21(7-11-23)19-28-25-4-3-5-27(31)18-25;/h3-18,28H,19-20H2,1-2H3;1H
InChIKeyVSMSSRVYJFISCB-UHFFFAOYSA-N
XLogP2.08
TPSA39.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.45
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methylamino]phenol bromide?
The IUPAC name of 3-[[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methylamino]phenol bromide (CID 72696087) is 3-[[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methylamino]phenol bromide.
What is the SMILES notation for 3-[[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methylamino]phenol bromide?
The canonical SMILES for 3-[[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methylamino]phenol bromide is CN(C)c1cc[n+](Cc2ccc(-c3ccc(CNc4cccc(O)c4)cc3)cc2)cc1.[Br-].
What is the InChIKey of 3-[[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methylamino]phenol bromide?
The InChIKey is VSMSSRVYJFISCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O.BrH/c1-29(2)26-14-16-30(17-15-26)20-22-8-12-24(13-9-22)23-10-6-21(7-11-23)19-28-25-4-3-5-27(31)18-25;/h3-18,28H,19-20H2,1-2H3;1H.
What are the key properties of 3-[[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methylamino]phenol bromide?
3-[[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methylamino]phenol bromide has a molecular weight of 490.45 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methylamino]phenol bromide is sourced from PubChem (CID 72696087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).