3-acetamidopropylphosphonic acid;3-acetyloxypropylphosphonic acid;pentakis([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);3-methoxypropylphosphonic acid;methyl thiocyanate;3-oxobutyl dihydrogen phosphate;pentylphosphonic acid

C168H226N16O26P5S5+5 — CID 160922548

IUPAC3-acetamidopropylphosphonic acid;3-acetyloxypropylphosphonic acid;pentakis([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);3-methoxypropylphosphonic acid;methyl thiocyanate;3-oxobutyl dihydrogen phosphate;pentylphosphonic acid
SMILESCC(=O)CCOP(=O)(O)O.CC(=O)NCCCP(=O)(O)O.CC(=O)OCCCP(=O)(O)O.CCCCCP(=O)(O)O.CCN(CC)c1ccc2c(-c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.COCCCP(=O)(O)O.CSC#N.CSC#N.CSC#N.CSC#N.CSC#N
InChIInChI=1S/5C27H31N2O.C5H12NO4P.C5H11O5P.C5H13O3P.C4H9O5P.C4H11O4P.5C2H3NS/c5*1-5-28(6-2)21-14-16-23-25(18-21)30-26-19-22(29(7-3)8-4)15-17-24(26)27(23)20-12-10-9-11-13-20;1-5(7)6-3-2-4-11(8,9)10;1-5(6)10-3-2-4-11(7,8)9;1-2-3-4-5-9(6,7)8;1-4(5)2-3-9-10(6,7)8;1-8-3-2-4-9(5,6)7;5*1-4-2-3/h5*9-19H,5-8H2,1-4H3;2-4H2,1H3,(H,6,7)(H2,8,9,10);2-4H2,1H3,(H2,7,8,9);2-5H2,1H3,(H2,6,7,8);2-3H2,1H3,(H2,6,7,8);2-4H2,1H3,(H2,5,6,7);5*1H3/q5*+1;;;;;;;;;;
InChIKeySSFGXCLSKRPGDI-UHFFFAOYSA-N
MW3200.95 g/mol
LogP34.90
Rot. Bonds50

About 3-acetamidopropylphosphonic acid;3-acetyloxypropylphosphonic acid;pentakis([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);3-methoxypropylphosphonic acid;methyl thiocyanate;3-oxobutyl dihydrogen phosphate;pentylphosphonic acid

3-acetamidopropylphosphonic acid;3-acetyloxypropylphosphonic acid;pentakis([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);3-methoxypropylphosphonic acid;methyl thiocyanate;3-oxobutyl dihydrogen phosphate;pentylphosphonic acid (PubChem CID 160922548) has the molecular formula C168H226N16O26P5S5+5 and a molecular weight of 3200.95 g/mol. Its IUPAC name is 3-acetamidopropylphosphonic acid;3-acetyloxypropylphosphonic acid;pentakis([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);3-methoxypropylphosphonic acid;methyl thiocyanate;3-oxobutyl dihydrogen phosphate;pentylphosphonic acid.

Molecular Properties

Compound Name3-acetamidopropylphosphonic acid;3-acetyloxypropylphosphonic acid;pentakis([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);3-methoxypropylphosphonic acid;methyl thiocyanate;3-oxobutyl dihydrogen phosphate;pentylphosphonic acid
PubChem CID160922548
Molecular FormulaC168H226N16O26P5S5+5
Molecular Weight3200.95 g/mol
Exact Mass3198.41
IUPAC Name3-acetamidopropylphosphonic acid;3-acetyloxypropylphosphonic acid;pentakis([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);3-methoxypropylphosphonic acid;methyl thiocyanate;3-oxobutyl dihydrogen phosphate;pentylphosphonic acid
SMILESCC(=O)CCOP(=O)(O)O.CC(=O)NCCCP(=O)(O)O.CC(=O)OCCCP(=O)(O)O.CCCCCP(=O)(O)O.CCN(CC)c1ccc2c(-c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.COCCCP(=O)(O)O.CSC#N.CSC#N.CSC#N.CSC#N.CSC#N
InChIInChI=1S/5C27H31N2O.C5H12NO4P.C5H11O5P.C5H13O3P.C4H9O5P.C4H11O4P.5C2H3NS/c5*1-5-28(6-2)21-14-16-23-25(18-21)30-26-19-22(29(7-3)8-4)15-17-24(26)27(23)20-12-10-9-11-13-20;1-5(7)6-3-2-4-11(8,9)10;1-5(6)10-3-2-4-11(7,8)9;1-2-3-4-5-9(6,7)8;1-4(5)2-3-9-10(6,7)8;1-8-3-2-4-9(5,6)7;5*1-4-2-3/h5*9-19H,5-8H2,1-4H3;2-4H2,1H3,(H,6,7)(H2,8,9,10);2-4H2,1H3,(H2,7,8,9);2-5H2,1H3,(H2,6,7,8);2-3H2,1H3,(H2,6,7,8);2-4H2,1H3,(H2,5,6,7);5*1H3/q5*+1;;;;;;;;;;
InChIKeySSFGXCLSKRPGDI-UHFFFAOYSA-N
XLogP34.90
TPSA594.48 Ų
H-Bond Donors11
H-Bond Acceptors31
Rotatable Bonds50
Heavy Atoms220
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003200.95
LogP ≤ 534.90
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-acetamidopropylphosphonic acid;3-acetyloxypropylphosphonic acid;pentakis([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);3-methoxypropylphosphonic acid;methyl thiocyanate;3-oxobutyl dihydrogen phosphate;pentylphosphonic acid with MolForge

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Related Compounds

[6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;3-methylsulfanylpropylphosphonic acid
CID 160946674
[6-(diethylamino)-9-[2-(5-methoxypentoxycarbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288265
pentakis([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);methyl cyanate;triethyl(2-methoxycarbonyloxyethyl)azanium;triethyl-(4-methoxy-4-oxobutyl)azanium;triethyl(3-methylsulfanylpropyl)azanium;triethyl(4-oxohexyl)azanium;triethyl(4-sulfanylidenehexyl)azanium
CID 162288666
[6-(diethylamino)-9-[2-[2-methoxyethyl(octadecyl)carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 164543995
[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 15487029
[6-(diethylamino)-9-[2-[3-(2-methylbutanoylamino)propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 118638187
tris([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);tris((2,5-dioxopyrrolidin-1-yl) propanoate);hexanimidamide;O-methyl 7-amino-7-iminoheptanethioate;6-oxoheptanimidamide
CID 158541941
[9-(2-butoxycarbonylphenyl)-6-[ethyl(2-methoxyethyl)amino]xanthen-3-ylidene]-ethyl-(2-methoxyethyl)azanium
CID 118638227
[6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;4-sulfanylidenehexane-1-sulfonic acid
CID 162090847
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
[6-(diethylamino)-9-[2-(4-nonanoylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 129024153
[9-[2-[3-[(4-aminobenzoyl)amino]propoxycarbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-ethyl-propylazanium
CID 121246718

Frequently Asked Questions

What is the IUPAC name of 3-acetamidopropylphosphonic acid;3-acetyloxypropylphosphonic acid;pentakis([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);3-methoxypropylphosphonic acid;methyl thiocyanate;3-oxobutyl dihydrogen phosphate;pentylphosphonic acid?
The IUPAC name of 3-acetamidopropylphosphonic acid;3-acetyloxypropylphosphonic acid;pentakis([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);3-methoxypropylphosphonic acid;methyl thiocyanate;3-oxobutyl dihydrogen phosphate;pentylphosphonic acid (CID 160922548) is 3-acetamidopropylphosphonic acid;3-acetyloxypropylphosphonic acid;pentakis([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);3-methoxypropylphosphonic acid;methyl thiocyanate;3-oxobutyl dihydrogen phosphate;pentylphosphonic acid.
What is the SMILES notation for 3-acetamidopropylphosphonic acid;3-acetyloxypropylphosphonic acid;pentakis([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);3-methoxypropylphosphonic acid;methyl thiocyanate;3-oxobutyl dihydrogen phosphate;pentylphosphonic acid?
The canonical SMILES for 3-acetamidopropylphosphonic acid;3-acetyloxypropylphosphonic acid;pentakis([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);3-methoxypropylphosphonic acid;methyl thiocyanate;3-oxobutyl dihydrogen phosphate;pentylphosphonic acid is CC(=O)CCOP(=O)(O)O.CC(=O)NCCCP(=O)(O)O.CC(=O)OCCCP(=O)(O)O.CCCCCP(=O)(O)O.CCN(CC)c1ccc2c(-c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.COCCCP(=O)(O)O.CSC#N.CSC#N.CSC#N.CSC#N.CSC#N.
What is the InChIKey of 3-acetamidopropylphosphonic acid;3-acetyloxypropylphosphonic acid;pentakis([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);3-methoxypropylphosphonic acid;methyl thiocyanate;3-oxobutyl dihydrogen phosphate;pentylphosphonic acid?
The InChIKey is SSFGXCLSKRPGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/5C27H31N2O.C5H12NO4P.C5H11O5P.C5H13O3P.C4H9O5P.C4H11O4P.5C2H3NS/c5*1-5-28(6-2)21-14-16-23-25(18-21)30-26-19-22(29(7-3)8-4)15-17-24(26)27(23)20-12-10-9-11-13-20;1-5(7)6-3-2-4-11(8,9)10;1-5(6)10-3-2-4-11(7,8)9;1-2-3-4-5-9(6,7)8;1-4(5)2-3-9-10(6,7)8;1-8-3-2-4-9(5,6)7;5*1-4-2-3/h5*9-19H,5-8H2,1-4H3;2-4H2,1H3,(H,6,7)(H2,8,9,10);2-4H2,1H3,(H2,7,8,9);2-5H2,1H3,(H2,6,7,8);2-3H2,1H3,(H2,6,7,8);2-4H2,1H3,(H2,5,6,7);5*1H3/q5*+1;;;;;;;;;;.
What are the key properties of 3-acetamidopropylphosphonic acid;3-acetyloxypropylphosphonic acid;pentakis([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);3-methoxypropylphosphonic acid;methyl thiocyanate;3-oxobutyl dihydrogen phosphate;pentylphosphonic acid?
3-acetamidopropylphosphonic acid;3-acetyloxypropylphosphonic acid;pentakis([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);3-methoxypropylphosphonic acid;methyl thiocyanate;3-oxobutyl dihydrogen phosphate;pentylphosphonic acid has a molecular weight of 3200.95 g/mol, XLogP of 34.90, 50 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamidopropylphosphonic acid;3-acetyloxypropylphosphonic acid;pentakis([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);3-methoxypropylphosphonic acid;methyl thiocyanate;3-oxobutyl dihydrogen phosphate;pentylphosphonic acid is sourced from PubChem (CID 160922548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).