[3-[[amino-[[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]methyl-triphenylphosphanium chloride

C32H35ClN5P — CID 158062986

IUPAC[3-[[amino-[[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]methyl-triphenylphosphanium chloride
SMILESNC(=N/C(N)=N/c1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1)N1CCCCC1.[Cl-]
InChIInChI=1S/C32H35N5P.ClH/c33-31(36-32(34)37-22-11-4-12-23-37)35-27-15-13-14-26(24-27)25-38(28-16-5-1-6-17-28,29-18-7-2-8-19-29)30-20-9-3-10-21-30;/h1-3,5-10,13-21,24H,4,11-12,22-23,25H2,(H4,33,34,35,36);1H/q+1;/p-1
InChIKeyFKWJRWOTQCZMFB-UHFFFAOYSA-M
MW556.09 g/mol
LogP1.93
Rot. Bonds6

About [3-[[amino-[[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]methyl-triphenylphosphanium chloride

[3-[[amino-[[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]methyl-triphenylphosphanium chloride (PubChem CID 158062986) has the molecular formula C32H35ClN5P and a molecular weight of 556.09 g/mol. Its IUPAC name is [3-[[amino-[[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]methyl-triphenylphosphanium chloride.

Molecular Properties

Compound Name[3-[[amino-[[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]methyl-triphenylphosphanium chloride
PubChem CID158062986
Molecular FormulaC32H35ClN5P
Molecular Weight556.09 g/mol
Exact Mass555.23
IUPAC Name[3-[[amino-[[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]methyl-triphenylphosphanium chloride
SMILESNC(=N/C(N)=N/c1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1)N1CCCCC1.[Cl-]
InChIInChI=1S/C32H35N5P.ClH/c33-31(36-32(34)37-22-11-4-12-23-37)35-27-15-13-14-26(24-27)25-38(28-16-5-1-6-17-28,29-18-7-2-8-19-29)30-20-9-3-10-21-30;/h1-3,5-10,13-21,24H,4,11-12,22-23,25H2,(H4,33,34,35,36);1H/q+1;/p-1
InChIKeyFKWJRWOTQCZMFB-UHFFFAOYSA-M
XLogP1.93
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.09
LogP ≤ 51.93
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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Related Compounds

N'-[N'-[3-(hydroxymethyl)phenyl]carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
CID 172853409
N'-[N'-(3-phenoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide
CID 118055936
N'-[N'-(3-chlorophenyl)carbamimidoyl]piperidine-1-carboximidamide
CID 141426673
N'-[N'-(3-fluorophenyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
CID 141426730
N'-[N'-(4-phenylphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide
CID 123601704
N-[3-[[amino-[(E)-[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]acetamide
CID 71512309
N-[3-[[amino-[[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]acetamide;hydrochloride
CID 172751827
N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 172828470
N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 156631545
N'-[N'-[4-(2-aminoethyl)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 123594208
N'-[N'-(4-aminophenyl)carbamimidoyl]pyrrolidine-1-carboximidamide
CID 154058076
bis(benzyl(triphenyl)phosphanium) dichloride
CID 161237104

Frequently Asked Questions

What is the IUPAC name of [3-[[amino-[[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]methyl-triphenylphosphanium chloride?
The IUPAC name of [3-[[amino-[[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]methyl-triphenylphosphanium chloride (CID 158062986) is [3-[[amino-[[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]methyl-triphenylphosphanium chloride.
What is the SMILES notation for [3-[[amino-[[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]methyl-triphenylphosphanium chloride?
The canonical SMILES for [3-[[amino-[[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]methyl-triphenylphosphanium chloride is NC(=N/C(N)=N/c1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1)N1CCCCC1.[Cl-].
What is the InChIKey of [3-[[amino-[[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]methyl-triphenylphosphanium chloride?
The InChIKey is FKWJRWOTQCZMFB-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H35N5P.ClH/c33-31(36-32(34)37-22-11-4-12-23-37)35-27-15-13-14-26(24-27)25-38(28-16-5-1-6-17-28,29-18-7-2-8-19-29)30-20-9-3-10-21-30;/h1-3,5-10,13-21,24H,4,11-12,22-23,25H2,(H4,33,34,35,36);1H/q+1;/p-1.
What are the key properties of [3-[[amino-[[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]methyl-triphenylphosphanium chloride?
[3-[[amino-[[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]methyl-triphenylphosphanium chloride has a molecular weight of 556.09 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[amino-[[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]methyl-triphenylphosphanium chloride is sourced from PubChem (CID 158062986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).