4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate

C40H40N8O4Si — CID 70678524

IUPAC4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate
SMILESCN(C)c1ccc2c(c1)[Si](C)(C)C1=CC(=[N+](C)C)C=CC1=C2c1cc(C(=O)NCc2ccc(COc3nc(N)nc4nc[nH]c34)cc2)ccc1C(=O)[O-]
InChIInChI=1S/C40H40N8O4Si/c1-47(2)26-12-15-29-32(18-26)53(5,6)33-19-27(48(3)4)13-16-30(33)34(29)31-17-25(11-14-28(31)39(50)51)37(49)42-20-23-7-9-24(10-8-23)21-52-38-35-36(44-22-43-35)45-40(41)46-38/h7-19,22H,20-21H2,1-6H3,(H4-,41,42,43,44,45,46,49,50,51)
InChIKeyMEQDWNGGJMKXNG-UHFFFAOYSA-N
MW724.90 g/mol
LogP3.35
Rot. Bonds9

About 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate

4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate (PubChem CID 70678524) has the molecular formula C40H40N8O4Si and a molecular weight of 724.90 g/mol. Its IUPAC name is 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate.

Molecular Properties

Compound Name4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate
PubChem CID70678524
Molecular FormulaC40H40N8O4Si
Molecular Weight724.90 g/mol
Exact Mass724.29
IUPAC Name4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate
SMILESCN(C)c1ccc2c(c1)[Si](C)(C)C1=CC(=[N+](C)C)C=CC1=C2c1cc(C(=O)NCc2ccc(COc3nc(N)nc4nc[nH]c34)cc2)ccc1C(=O)[O-]
InChIInChI=1S/C40H40N8O4Si/c1-47(2)26-12-15-29-32(18-26)53(5,6)33-19-27(48(3)4)13-16-30(33)34(29)31-17-25(11-14-28(31)39(50)51)37(49)42-20-23-7-9-24(10-8-23)21-52-38-35-36(44-22-43-35)45-40(41)46-38/h7-19,22H,20-21H2,1-6H3,(H4-,41,42,43,44,45,46,49,50,51)
InChIKeyMEQDWNGGJMKXNG-UHFFFAOYSA-N
XLogP3.35
TPSA165.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500724.90
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate?
The IUPAC name of 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate (CID 70678524) is 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate.
What is the SMILES notation for 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate?
The canonical SMILES for 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate is CN(C)c1ccc2c(c1)[Si](C)(C)C1=CC(=[N+](C)C)C=CC1=C2c1cc(C(=O)NCc2ccc(COc3nc(N)nc4nc[nH]c34)cc2)ccc1C(=O)[O-].
What is the InChIKey of 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate?
The InChIKey is MEQDWNGGJMKXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N8O4Si/c1-47(2)26-12-15-29-32(18-26)53(5,6)33-19-27(48(3)4)13-16-30(33)34(29)31-17-25(11-14-28(31)39(50)51)37(49)42-20-23-7-9-24(10-8-23)21-52-38-35-36(44-22-43-35)45-40(41)46-38/h7-19,22H,20-21H2,1-6H3,(H4-,41,42,43,44,45,46,49,50,51).
What are the key properties of 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate?
4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate has a molecular weight of 724.90 g/mol, XLogP of 3.35, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate is sourced from PubChem (CID 70678524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).