10-(1,3-dioxoisoindol-2-yl)decyl-tris(4-methoxyphenyl)phosphanium

C39H45NO5P+ — CID 70693782

IUPAC10-(1,3-dioxoisoindol-2-yl)decyl-tris(4-methoxyphenyl)phosphanium
SMILESCOc1ccc([P+](CCCCCCCCCCN2C(=O)c3ccccc3C2=O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H45NO5P/c1-43-30-16-22-33(23-17-30)46(34-24-18-31(44-2)19-25-34,35-26-20-32(45-3)21-27-35)29-13-9-7-5-4-6-8-12-28-40-38(41)36-14-10-11-15-37(36)39(40)42/h10-11,14-27H,4-9,12-13,28-29H2,1-3H3/q+1
InChIKeyDMTJYZSNDKGYOD-UHFFFAOYSA-N
MW638.77 g/mol
LogP7.42
Rot. Bonds17

About 10-(1,3-dioxoisoindol-2-yl)decyl-tris(4-methoxyphenyl)phosphanium

10-(1,3-dioxoisoindol-2-yl)decyl-tris(4-methoxyphenyl)phosphanium (PubChem CID 70693782) has the molecular formula C39H45NO5P+ and a molecular weight of 638.77 g/mol. Its IUPAC name is 10-(1,3-dioxoisoindol-2-yl)decyl-tris(4-methoxyphenyl)phosphanium.

Molecular Properties

Compound Name10-(1,3-dioxoisoindol-2-yl)decyl-tris(4-methoxyphenyl)phosphanium
PubChem CID70693782
Molecular FormulaC39H45NO5P+
Molecular Weight638.77 g/mol
Exact Mass638.30
IUPAC Name10-(1,3-dioxoisoindol-2-yl)decyl-tris(4-methoxyphenyl)phosphanium
SMILESCOc1ccc([P+](CCCCCCCCCCN2C(=O)c3ccccc3C2=O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H45NO5P/c1-43-30-16-22-33(23-17-30)46(34-24-18-31(44-2)19-25-34,35-26-20-32(45-3)21-27-35)29-13-9-7-5-4-6-8-12-28-40-38(41)36-14-10-11-15-37(36)39(40)42/h10-11,14-27H,4-9,12-13,28-29H2,1-3H3/q+1
InChIKeyDMTJYZSNDKGYOD-UHFFFAOYSA-N
XLogP7.42
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium;methanesulfonate
CID 89429070
N-[6-(1,3-dioxoisoindol-2-yl)hexyl]-4-methoxybenzenesulfonamide
CID 168878182
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione
CID 90319094
2-(3-bromopropyl)isoindole-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propyl-triphenylphosphanium;bromide
CID 157482532
4-(1,3-dioxoisoindol-2-yl)-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-N-methylbutanamide
CID 110291134
3-(1,3-dioxoisoindol-2-yl)propyl N-(4-methoxyphenyl)carbamate
CID 4192304
2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl]isoindole-1,3-dione;ethane
CID 144822259
4-(1,3-dioxoisoindol-2-yl)-N-[1-(4-methoxyphenyl)-2-methylpropyl]butanamide
CID 18200491
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-[2-(4-methoxyphenoxy)ethyl]urea
CID 108889568
(4-hydroxyphenyl)-bis(4-methoxyphenyl)-[9-(3-methyl-1,4-dioxonaphthalen-2-yl)nonyl]phosphanium
CID 71595634

Frequently Asked Questions

What is the IUPAC name of 10-(1,3-dioxoisoindol-2-yl)decyl-tris(4-methoxyphenyl)phosphanium?
The IUPAC name of 10-(1,3-dioxoisoindol-2-yl)decyl-tris(4-methoxyphenyl)phosphanium (CID 70693782) is 10-(1,3-dioxoisoindol-2-yl)decyl-tris(4-methoxyphenyl)phosphanium.
What is the SMILES notation for 10-(1,3-dioxoisoindol-2-yl)decyl-tris(4-methoxyphenyl)phosphanium?
The canonical SMILES for 10-(1,3-dioxoisoindol-2-yl)decyl-tris(4-methoxyphenyl)phosphanium is COc1ccc([P+](CCCCCCCCCCN2C(=O)c3ccccc3C2=O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 10-(1,3-dioxoisoindol-2-yl)decyl-tris(4-methoxyphenyl)phosphanium?
The InChIKey is DMTJYZSNDKGYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45NO5P/c1-43-30-16-22-33(23-17-30)46(34-24-18-31(44-2)19-25-34,35-26-20-32(45-3)21-27-35)29-13-9-7-5-4-6-8-12-28-40-38(41)36-14-10-11-15-37(36)39(40)42/h10-11,14-27H,4-9,12-13,28-29H2,1-3H3/q+1.
What are the key properties of 10-(1,3-dioxoisoindol-2-yl)decyl-tris(4-methoxyphenyl)phosphanium?
10-(1,3-dioxoisoindol-2-yl)decyl-tris(4-methoxyphenyl)phosphanium has a molecular weight of 638.77 g/mol, XLogP of 7.42, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1,3-dioxoisoindol-2-yl)decyl-tris(4-methoxyphenyl)phosphanium is sourced from PubChem (CID 70693782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).