tributyl-[[4-[[(2S)-2-[(N,N'-dicyclohexylcarbamimidoyl)amino]-3-naphthalen-1-ylpropanoyl]amino]phenyl]methyl]phosphanium;dihydrochloride

C45H70Cl2N4OP+ — CID 46905669

IUPACtributyl-[[4-[[(2S)-2-[(N,N'-dicyclohexylcarbamimidoyl)amino]-3-naphthalen-1-ylpropanoyl]amino]phenyl]methyl]phosphanium;dihydrochloride
SMILESCCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](Cc2cccc3ccccc23)N/C(=N/C2CCCCC2)NC2CCCCC2)cc1.Cl.Cl
InChIInChI=1S/C45H67N4OP.2ClH/c1-4-7-31-51(32-8-5-2,33-9-6-3)35-36-27-29-41(30-28-36)46-44(50)43(34-38-21-18-20-37-19-16-17-26-42(37)38)49-45(47-39-22-12-10-13-23-39)48-40-24-14-11-15-25-40;;/h16-21,26-30,39-40,43H,4-15,22-25,31-35H2,1-3H3,(H2-,46,47,48,49,50);2*1H/p+1/t43-;;/m0../s1
InChIKeyQAMSJVJIZLIEED-KRFCICRISA-O
MW784.96 g/mol
LogP12.35
Rot. Bonds18

About tributyl-[[4-[[(2S)-2-[(N,N'-dicyclohexylcarbamimidoyl)amino]-3-naphthalen-1-ylpropanoyl]amino]phenyl]methyl]phosphanium;dihydrochloride

tributyl-[[4-[[(2S)-2-[(N,N'-dicyclohexylcarbamimidoyl)amino]-3-naphthalen-1-ylpropanoyl]amino]phenyl]methyl]phosphanium;dihydrochloride (PubChem CID 46905669) has the molecular formula C45H70Cl2N4OP+ and a molecular weight of 784.96 g/mol. Its IUPAC name is tributyl-[[4-[[(2S)-2-[(N,N'-dicyclohexylcarbamimidoyl)amino]-3-naphthalen-1-ylpropanoyl]amino]phenyl]methyl]phosphanium;dihydrochloride.

Molecular Properties

Compound Nametributyl-[[4-[[(2S)-2-[(N,N'-dicyclohexylcarbamimidoyl)amino]-3-naphthalen-1-ylpropanoyl]amino]phenyl]methyl]phosphanium;dihydrochloride
PubChem CID46905669
Molecular FormulaC45H70Cl2N4OP+
Molecular Weight784.96 g/mol
Exact Mass783.47
IUPAC Nametributyl-[[4-[[(2S)-2-[(N,N'-dicyclohexylcarbamimidoyl)amino]-3-naphthalen-1-ylpropanoyl]amino]phenyl]methyl]phosphanium;dihydrochloride
SMILESCCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](Cc2cccc3ccccc23)N/C(=N/C2CCCCC2)NC2CCCCC2)cc1.Cl.Cl
InChIInChI=1S/C45H67N4OP.2ClH/c1-4-7-31-51(32-8-5-2,33-9-6-3)35-36-27-29-41(30-28-36)46-44(50)43(34-38-21-18-20-37-19-16-17-26-42(37)38)49-45(47-39-22-12-10-13-23-39)48-40-24-14-11-15-25-40;;/h16-21,26-30,39-40,43H,4-15,22-25,31-35H2,1-3H3,(H2-,46,47,48,49,50);2*1H/p+1/t43-;;/m0../s1
InChIKeyQAMSJVJIZLIEED-KRFCICRISA-O
XLogP12.35
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.96
LogP ≤ 512.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}

Analyze tributyl-[[4-[[(2S)-2-[(N,N'-dicyclohexylcarbamimidoyl)amino]-3-naphthalen-1-ylpropanoyl]amino]phenyl]methyl]phosphanium;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tributyl-[[4-[[(2S)-2-[(N,N'-dicyclohexylcarbamimidoyl)amino]-3-naphthalen-1-ylpropanoyl]amino]phenyl]methyl]phosphanium;dihydrochloride?
The IUPAC name of tributyl-[[4-[[(2S)-2-[(N,N'-dicyclohexylcarbamimidoyl)amino]-3-naphthalen-1-ylpropanoyl]amino]phenyl]methyl]phosphanium;dihydrochloride (CID 46905669) is tributyl-[[4-[[(2S)-2-[(N,N'-dicyclohexylcarbamimidoyl)amino]-3-naphthalen-1-ylpropanoyl]amino]phenyl]methyl]phosphanium;dihydrochloride.
What is the SMILES notation for tributyl-[[4-[[(2S)-2-[(N,N'-dicyclohexylcarbamimidoyl)amino]-3-naphthalen-1-ylpropanoyl]amino]phenyl]methyl]phosphanium;dihydrochloride?
The canonical SMILES for tributyl-[[4-[[(2S)-2-[(N,N'-dicyclohexylcarbamimidoyl)amino]-3-naphthalen-1-ylpropanoyl]amino]phenyl]methyl]phosphanium;dihydrochloride is CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](Cc2cccc3ccccc23)N/C(=N/C2CCCCC2)NC2CCCCC2)cc1.Cl.Cl.
What is the InChIKey of tributyl-[[4-[[(2S)-2-[(N,N'-dicyclohexylcarbamimidoyl)amino]-3-naphthalen-1-ylpropanoyl]amino]phenyl]methyl]phosphanium;dihydrochloride?
The InChIKey is QAMSJVJIZLIEED-KRFCICRISA-O. The full InChI is InChI=1S/C45H67N4OP.2ClH/c1-4-7-31-51(32-8-5-2,33-9-6-3)35-36-27-29-41(30-28-36)46-44(50)43(34-38-21-18-20-37-19-16-17-26-42(37)38)49-45(47-39-22-12-10-13-23-39)48-40-24-14-11-15-25-40;;/h16-21,26-30,39-40,43H,4-15,22-25,31-35H2,1-3H3,(H2-,46,47,48,49,50);2*1H/p+1/t43-;;/m0../s1.
What are the key properties of tributyl-[[4-[[(2S)-2-[(N,N'-dicyclohexylcarbamimidoyl)amino]-3-naphthalen-1-ylpropanoyl]amino]phenyl]methyl]phosphanium;dihydrochloride?
tributyl-[[4-[[(2S)-2-[(N,N'-dicyclohexylcarbamimidoyl)amino]-3-naphthalen-1-ylpropanoyl]amino]phenyl]methyl]phosphanium;dihydrochloride has a molecular weight of 784.96 g/mol, XLogP of 12.35, 18 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[[4-[[(2S)-2-[(N,N'-dicyclohexylcarbamimidoyl)amino]-3-naphthalen-1-ylpropanoyl]amino]phenyl]methyl]phosphanium;dihydrochloride is sourced from PubChem (CID 46905669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).