hydroxy-[3-[[4-[4-(3-methoxyphenyl)butyl]naphthalen-1-yl]methylamino]propoxy]-oxophosphanium

C25H31NO4P+ — CID 70914148

IUPAChydroxy-[3-[[4-[4-(3-methoxyphenyl)butyl]naphthalen-1-yl]methylamino]propoxy]-oxophosphanium
SMILESCOc1cccc(CCCCc2ccc(CNCCCO[P+](=O)O)c3ccccc23)c1
InChIInChI=1S/C25H30NO4P/c1-29-23-11-6-9-20(18-23)8-2-3-10-21-14-15-22(25-13-5-4-12-24(21)25)19-26-16-7-17-30-31(27)28/h4-6,9,11-15,18,26H,2-3,7-8,10,16-17,19H2,1H3/p+1
InChIKeyKCGHFJFFYFOWST-UHFFFAOYSA-O
MW440.50 g/mol
LogP5.56
Rot. Bonds13

About hydroxy-[3-[[4-[4-(3-methoxyphenyl)butyl]naphthalen-1-yl]methylamino]propoxy]-oxophosphanium

hydroxy-[3-[[4-[4-(3-methoxyphenyl)butyl]naphthalen-1-yl]methylamino]propoxy]-oxophosphanium (PubChem CID 70914148) has the molecular formula C25H31NO4P+ and a molecular weight of 440.50 g/mol. Its IUPAC name is hydroxy-[3-[[4-[4-(3-methoxyphenyl)butyl]naphthalen-1-yl]methylamino]propoxy]-oxophosphanium.

Molecular Properties

Compound Namehydroxy-[3-[[4-[4-(3-methoxyphenyl)butyl]naphthalen-1-yl]methylamino]propoxy]-oxophosphanium
PubChem CID70914148
Molecular FormulaC25H31NO4P+
Molecular Weight440.50 g/mol
Exact Mass440.20
IUPAC Namehydroxy-[3-[[4-[4-(3-methoxyphenyl)butyl]naphthalen-1-yl]methylamino]propoxy]-oxophosphanium
SMILESCOc1cccc(CCCCc2ccc(CNCCCO[P+](=O)O)c3ccccc23)c1
InChIInChI=1S/C25H30NO4P/c1-29-23-11-6-9-20(18-23)8-2-3-10-21-14-15-22(25-13-5-4-12-24(21)25)19-26-16-7-17-30-31(27)28/h4-6,9,11-15,18,26H,2-3,7-8,10,16-17,19H2,1H3/p+1
InChIKeyKCGHFJFFYFOWST-UHFFFAOYSA-O
XLogP5.56
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-ethylphenyl)methyl]-2-(3-methoxyphenyl)ethanamine
CID 107850248
3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90399571
2-[10-(3-methoxyphenyl)decyl]phenol
CID 134285067
2-(3-methoxyphenyl)-N-[(2-methylphenyl)methyl]ethanamine
CID 39357471
1,2-dimethoxy-3-[4-(3-methoxyphenyl)butyl]benzene;methanol
CID 70089547
3-[(3-methoxyphenyl)methylamino]propane-1-thiol
CID 115224939
4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(3-methoxyphenyl)ethyl]butan-1-amine
CID 118720769
N-[(3-methoxyphenyl)methyl]-2-naphthalen-1-ylacetamide
CID 2086540
2-(1H-indol-3-yl)-N-[(3-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 126477720
2-(4-methoxyphenyl)-N-(naphthalen-1-ylmethyl)ethanamine
CID 2063744
1-(3-methoxyphenyl)heptan-4-one
CID 64502649
4-methoxy-N-[2-(3-methoxyphenyl)ethyl]butan-1-amine
CID 114009157

Frequently Asked Questions

What is the IUPAC name of hydroxy-[3-[[4-[4-(3-methoxyphenyl)butyl]naphthalen-1-yl]methylamino]propoxy]-oxophosphanium?
The IUPAC name of hydroxy-[3-[[4-[4-(3-methoxyphenyl)butyl]naphthalen-1-yl]methylamino]propoxy]-oxophosphanium (CID 70914148) is hydroxy-[3-[[4-[4-(3-methoxyphenyl)butyl]naphthalen-1-yl]methylamino]propoxy]-oxophosphanium.
What is the SMILES notation for hydroxy-[3-[[4-[4-(3-methoxyphenyl)butyl]naphthalen-1-yl]methylamino]propoxy]-oxophosphanium?
The canonical SMILES for hydroxy-[3-[[4-[4-(3-methoxyphenyl)butyl]naphthalen-1-yl]methylamino]propoxy]-oxophosphanium is COc1cccc(CCCCc2ccc(CNCCCO[P+](=O)O)c3ccccc23)c1.
What is the InChIKey of hydroxy-[3-[[4-[4-(3-methoxyphenyl)butyl]naphthalen-1-yl]methylamino]propoxy]-oxophosphanium?
The InChIKey is KCGHFJFFYFOWST-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H30NO4P/c1-29-23-11-6-9-20(18-23)8-2-3-10-21-14-15-22(25-13-5-4-12-24(21)25)19-26-16-7-17-30-31(27)28/h4-6,9,11-15,18,26H,2-3,7-8,10,16-17,19H2,1H3/p+1.
What are the key properties of hydroxy-[3-[[4-[4-(3-methoxyphenyl)butyl]naphthalen-1-yl]methylamino]propoxy]-oxophosphanium?
hydroxy-[3-[[4-[4-(3-methoxyphenyl)butyl]naphthalen-1-yl]methylamino]propoxy]-oxophosphanium has a molecular weight of 440.50 g/mol, XLogP of 5.56, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[3-[[4-[4-(3-methoxyphenyl)butyl]naphthalen-1-yl]methylamino]propoxy]-oxophosphanium is sourced from PubChem (CID 70914148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).