[4-[[[amino-(1-aminoethylideneamino)methylidene]amino]methyl]phenyl]methyl-triphenylphosphanium bromide

C29H30BrN4P — CID 159101385

IUPAC[4-[[[amino-(1-aminoethylideneamino)methylidene]amino]methyl]phenyl]methyl-triphenylphosphanium bromide
SMILESCC(N)=N/C(N)=N/Cc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C29H30N4P.BrH/c1-23(30)33-29(31)32-21-24-17-19-25(20-18-24)22-34(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28;/h2-20H,21-22H2,1H3,(H4,30,31,32,33);1H/q+1;/p-1
InChIKeyRQXSGFCFSJSPBZ-UHFFFAOYSA-M
MW545.47 g/mol
LogP1.38
Rot. Bonds7

About [4-[[[amino-(1-aminoethylideneamino)methylidene]amino]methyl]phenyl]methyl-triphenylphosphanium bromide

[4-[[[amino-(1-aminoethylideneamino)methylidene]amino]methyl]phenyl]methyl-triphenylphosphanium bromide (PubChem CID 159101385) has the molecular formula C29H30BrN4P and a molecular weight of 545.47 g/mol. Its IUPAC name is [4-[[[amino-(1-aminoethylideneamino)methylidene]amino]methyl]phenyl]methyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name[4-[[[amino-(1-aminoethylideneamino)methylidene]amino]methyl]phenyl]methyl-triphenylphosphanium bromide
PubChem CID159101385
Molecular FormulaC29H30BrN4P
Molecular Weight545.47 g/mol
Exact Mass544.14
IUPAC Name[4-[[[amino-(1-aminoethylideneamino)methylidene]amino]methyl]phenyl]methyl-triphenylphosphanium bromide
SMILESCC(N)=N/C(N)=N/Cc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C29H30N4P.BrH/c1-23(30)33-29(31)32-21-24-17-19-25(20-18-24)22-34(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28;/h2-20H,21-22H2,1H3,(H4,30,31,32,33);1H/q+1;/p-1
InChIKeyRQXSGFCFSJSPBZ-UHFFFAOYSA-M
XLogP1.38
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.47
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[[amino-(1-aminoethylideneamino)methylidene]amino]methyl]phenyl]methyl-triphenylphosphanium bromide?
The IUPAC name of [4-[[[amino-(1-aminoethylideneamino)methylidene]amino]methyl]phenyl]methyl-triphenylphosphanium bromide (CID 159101385) is [4-[[[amino-(1-aminoethylideneamino)methylidene]amino]methyl]phenyl]methyl-triphenylphosphanium bromide.
What is the SMILES notation for [4-[[[amino-(1-aminoethylideneamino)methylidene]amino]methyl]phenyl]methyl-triphenylphosphanium bromide?
The canonical SMILES for [4-[[[amino-(1-aminoethylideneamino)methylidene]amino]methyl]phenyl]methyl-triphenylphosphanium bromide is CC(N)=N/C(N)=N/Cc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Br-].
What is the InChIKey of [4-[[[amino-(1-aminoethylideneamino)methylidene]amino]methyl]phenyl]methyl-triphenylphosphanium bromide?
The InChIKey is RQXSGFCFSJSPBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H30N4P.BrH/c1-23(30)33-29(31)32-21-24-17-19-25(20-18-24)22-34(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28;/h2-20H,21-22H2,1H3,(H4,30,31,32,33);1H/q+1;/p-1.
What are the key properties of [4-[[[amino-(1-aminoethylideneamino)methylidene]amino]methyl]phenyl]methyl-triphenylphosphanium bromide?
[4-[[[amino-(1-aminoethylideneamino)methylidene]amino]methyl]phenyl]methyl-triphenylphosphanium bromide has a molecular weight of 545.47 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[amino-(1-aminoethylideneamino)methylidene]amino]methyl]phenyl]methyl-triphenylphosphanium bromide is sourced from PubChem (CID 159101385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).