bis(6-methylheptyl) hydrogen phosphite;4-methylsulfanylisoindole-1,3-dione

C25H42NO5PS — CID 70372822

IUPACbis(6-methylheptyl) hydrogen phosphite;4-methylsulfanylisoindole-1,3-dione
SMILESCC(C)CCCCCOP(O)OCCCCCC(C)C.CSc1cccc2c1C(=O)NC2=O
InChIInChI=1S/C16H35O3P.C9H7NO2S/c1-15(2)11-7-5-9-13-18-20(17)19-14-10-6-8-12-16(3)4;1-13-6-4-2-3-5-7(6)9(12)10-8(5)11/h15-17H,5-14H2,1-4H3;2-4H,1H3,(H,10,11,12)
InChIKeyRIHQFTYUYIAANP-UHFFFAOYSA-N
MW499.65 g/mol
LogP6.96
Rot. Bonds15

About bis(6-methylheptyl) hydrogen phosphite;4-methylsulfanylisoindole-1,3-dione

bis(6-methylheptyl) hydrogen phosphite;4-methylsulfanylisoindole-1,3-dione (PubChem CID 70372822) has the molecular formula C25H42NO5PS and a molecular weight of 499.65 g/mol. Its IUPAC name is bis(6-methylheptyl) hydrogen phosphite;4-methylsulfanylisoindole-1,3-dione.

Molecular Properties

Compound Namebis(6-methylheptyl) hydrogen phosphite;4-methylsulfanylisoindole-1,3-dione
PubChem CID70372822
Molecular FormulaC25H42NO5PS
Molecular Weight499.65 g/mol
Exact Mass499.25
IUPAC Namebis(6-methylheptyl) hydrogen phosphite;4-methylsulfanylisoindole-1,3-dione
SMILESCC(C)CCCCCOP(O)OCCCCCC(C)C.CSc1cccc2c1C(=O)NC2=O
InChIInChI=1S/C16H35O3P.C9H7NO2S/c1-15(2)11-7-5-9-13-18-20(17)19-14-10-6-8-12-16(3)4;1-13-6-4-2-3-5-7(6)9(12)10-8(5)11/h15-17H,5-14H2,1-4H3;2-4H,1H3,(H,10,11,12)
InChIKeyRIHQFTYUYIAANP-UHFFFAOYSA-N
XLogP6.96
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

potassium;hydride;isoindole-1,3-dione;4-methylsulfanylisoindole-1,3-dione
CID 174893539
bis(6-methylheptyl) hydrogen phosphite;1,2-xylene
CID 175467030
4-(methyldisulfanyl)isoindole-1,3-dione
CID 87696056
[hydroxy(6-methylheptoxy)phosphanyl] 6-methylheptyl hydrogen phosphite
CID 88626572
phosphorous acid;tris(6-methylheptyl) phosphite
CID 87841257
N-(1,3-dioxoisoindol-4-yl)-2-methylpentanamide
CID 25250136
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
4-(3-iodopropoxy)isoindole-1,3-dione
CID 19775763
8-methylnonyl phenyl phosphite
CID 154063362
12,12-diphenyldodecyl phenyl hydrogen phosphite
CID 70542375
4-[deuterio-[2-(methylamino)ethyl]amino]isoindole-1,3-dione
CID 175954269
4-(10-methylundecyl)-2-benzofuran-1,3-dione
CID 87987422

Frequently Asked Questions

What is the IUPAC name of bis(6-methylheptyl) hydrogen phosphite;4-methylsulfanylisoindole-1,3-dione?
The IUPAC name of bis(6-methylheptyl) hydrogen phosphite;4-methylsulfanylisoindole-1,3-dione (CID 70372822) is bis(6-methylheptyl) hydrogen phosphite;4-methylsulfanylisoindole-1,3-dione.
What is the SMILES notation for bis(6-methylheptyl) hydrogen phosphite;4-methylsulfanylisoindole-1,3-dione?
The canonical SMILES for bis(6-methylheptyl) hydrogen phosphite;4-methylsulfanylisoindole-1,3-dione is CC(C)CCCCCOP(O)OCCCCCC(C)C.CSc1cccc2c1C(=O)NC2=O.
What is the InChIKey of bis(6-methylheptyl) hydrogen phosphite;4-methylsulfanylisoindole-1,3-dione?
The InChIKey is RIHQFTYUYIAANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O3P.C9H7NO2S/c1-15(2)11-7-5-9-13-18-20(17)19-14-10-6-8-12-16(3)4;1-13-6-4-2-3-5-7(6)9(12)10-8(5)11/h15-17H,5-14H2,1-4H3;2-4H,1H3,(H,10,11,12).
What are the key properties of bis(6-methylheptyl) hydrogen phosphite;4-methylsulfanylisoindole-1,3-dione?
bis(6-methylheptyl) hydrogen phosphite;4-methylsulfanylisoindole-1,3-dione has a molecular weight of 499.65 g/mol, XLogP of 6.96, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-methylheptyl) hydrogen phosphite;4-methylsulfanylisoindole-1,3-dione is sourced from PubChem (CID 70372822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).