3-[[3-chloro-4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium

C26H36ClNO3P+ — CID 90399587

IUPAC3-[[3-chloro-4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
SMILESO=[P+](O)OCCCNCc1ccc(CCCCCC2(c3ccccc3)CCCC2)c(Cl)c1
InChIInChI=1S/C26H35ClNO3P/c27-25-20-22(21-28-18-9-19-31-32(29)30)13-14-23(25)10-3-2-6-15-26(16-7-8-17-26)24-11-4-1-5-12-24/h1,4-5,11-14,20,28H,2-3,6-10,15-19,21H2/p+1
InChIKeyMBRISODKJKXJKM-UHFFFAOYSA-O
MW477.01 g/mol
LogP7.10
Rot. Bonds14

About 3-[[3-chloro-4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium

3-[[3-chloro-4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium (PubChem CID 90399587) has the molecular formula C26H36ClNO3P+ and a molecular weight of 477.01 g/mol. Its IUPAC name is 3-[[3-chloro-4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name3-[[3-chloro-4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
PubChem CID90399587
Molecular FormulaC26H36ClNO3P+
Molecular Weight477.01 g/mol
Exact Mass476.21
IUPAC Name3-[[3-chloro-4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
SMILESO=[P+](O)OCCCNCc1ccc(CCCCCC2(c3ccccc3)CCCC2)c(Cl)c1
InChIInChI=1S/C26H35ClNO3P/c27-25-20-22(21-28-18-9-19-31-32(29)30)13-14-23(25)10-3-2-6-15-26(16-7-8-17-26)24-11-4-1-5-12-24/h1,4-5,11-14,20,28H,2-3,6-10,15-19,21H2/p+1
InChIKeyMBRISODKJKXJKM-UHFFFAOYSA-O
XLogP7.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.01
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[3-chloro-4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium with MolForge

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

Launch Full Analysis

Related Compounds

3-[[3-chloro-4-[5-(1-phenylcyclohexyl)pentyl]phenyl]methylamino]propylphosphonic acid
CID 78324241
3-[[4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227945
3-[[4-[5-(1-phenylcyclohexyl)pentyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid
CID 78324857
3-[[4-fluoro-5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227932
3-[[4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid
CID 78323292
3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227913
3-[[2,5-difluoro-4-(6-phenylhexyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90399597
3-[[3-chloro-4-[5-(4-fluorophenyl)pentylamino]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90401215
3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227500
3-[[2,5-difluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227899
3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90399571
hydroxy-[3-[[4-[4-(3-methoxyphenyl)butyl]naphthalen-1-yl]methylamino]propoxy]-oxophosphanium
CID 70914148

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium?
The IUPAC name of 3-[[3-chloro-4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium (CID 90399587) is 3-[[3-chloro-4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium.
What is the SMILES notation for 3-[[3-chloro-4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium?
The canonical SMILES for 3-[[3-chloro-4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium is O=[P+](O)OCCCNCc1ccc(CCCCCC2(c3ccccc3)CCCC2)c(Cl)c1.
What is the InChIKey of 3-[[3-chloro-4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium?
The InChIKey is MBRISODKJKXJKM-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H35ClNO3P/c27-25-20-22(21-28-18-9-19-31-32(29)30)13-14-23(25)10-3-2-6-15-26(16-7-8-17-26)24-11-4-1-5-12-24/h1,4-5,11-14,20,28H,2-3,6-10,15-19,21H2/p+1.
What are the key properties of 3-[[3-chloro-4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium?
3-[[3-chloro-4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium has a molecular weight of 477.01 g/mol, XLogP of 7.10, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 90399587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).