1-[6-(methoxymethoxy)-5-[2-(methoxymethoxy)-6-(3-triethoxysilylpropylcarbamoylamino)naphthalen-1-yl]naphthalen-2-yl]-3-(3-triethoxysilylpropyl)urea

C44H66N4O12Si2 — CID 25031392

IUPAC1-[6-(methoxymethoxy)-5-[2-(methoxymethoxy)-6-(3-triethoxysilylpropylcarbamoylamino)naphthalen-1-yl]naphthalen-2-yl]-3-(3-triethoxysilylpropyl)urea
SMILESCCO[Si](CCCNC(=O)Nc1ccc2c(-c3c(OCOC)ccc4cc(NC(=O)NCCC[Si](OCC)(OCC)OCC)ccc34)c(OCOC)ccc2c1)(OCC)OCC
InChIInChI=1S/C44H66N4O12Si2/c1-9-55-61(56-10-2,57-11-3)27-15-25-45-43(49)47-35-19-21-37-33(29-35)17-23-39(53-31-51-7)41(37)42-38-22-20-36(30-34(38)18-24-40(42)54-32-52-8)48-44(50)46-26-16-28-62(58-12-4,59-13-5)60-14-6/h17-24,29-30H,9-16,25-28,31-32H2,1-8H3,(H2,45,47,49)(H2,46,48,50)
InChIKeyRGVKYYWZGDNWCF-UHFFFAOYSA-N
MW899.20 g/mol
LogP8.75
Rot. Bonds29

About 1-[6-(methoxymethoxy)-5-[2-(methoxymethoxy)-6-(3-triethoxysilylpropylcarbamoylamino)naphthalen-1-yl]naphthalen-2-yl]-3-(3-triethoxysilylpropyl)urea

1-[6-(methoxymethoxy)-5-[2-(methoxymethoxy)-6-(3-triethoxysilylpropylcarbamoylamino)naphthalen-1-yl]naphthalen-2-yl]-3-(3-triethoxysilylpropyl)urea (PubChem CID 25031392) has the molecular formula C44H66N4O12Si2 and a molecular weight of 899.20 g/mol. Its IUPAC name is 1-[6-(methoxymethoxy)-5-[2-(methoxymethoxy)-6-(3-triethoxysilylpropylcarbamoylamino)naphthalen-1-yl]naphthalen-2-yl]-3-(3-triethoxysilylpropyl)urea.

Molecular Properties

Compound Name1-[6-(methoxymethoxy)-5-[2-(methoxymethoxy)-6-(3-triethoxysilylpropylcarbamoylamino)naphthalen-1-yl]naphthalen-2-yl]-3-(3-triethoxysilylpropyl)urea
PubChem CID25031392
Molecular FormulaC44H66N4O12Si2
Molecular Weight899.20 g/mol
Exact Mass898.42
IUPAC Name1-[6-(methoxymethoxy)-5-[2-(methoxymethoxy)-6-(3-triethoxysilylpropylcarbamoylamino)naphthalen-1-yl]naphthalen-2-yl]-3-(3-triethoxysilylpropyl)urea
SMILESCCO[Si](CCCNC(=O)Nc1ccc2c(-c3c(OCOC)ccc4cc(NC(=O)NCCC[Si](OCC)(OCC)OCC)ccc34)c(OCOC)ccc2c1)(OCC)OCC
InChIInChI=1S/C44H66N4O12Si2/c1-9-55-61(56-10-2,57-11-3)27-15-25-45-43(49)47-35-19-21-37-33(29-35)17-23-39(53-31-51-7)41(37)42-38-22-20-36(30-34(38)18-24-40(42)54-32-52-8)48-44(50)46-26-16-28-62(58-12-4,59-13-5)60-14-6/h17-24,29-30H,9-16,25-28,31-32H2,1-8H3,(H2,45,47,49)(H2,46,48,50)
InChIKeyRGVKYYWZGDNWCF-UHFFFAOYSA-N
XLogP8.75
TPSA174.56 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.20
LogP ≤ 58.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(3-triethoxysilylpropylcarbamoylamino)-N-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]benzamide
CID 155657712
1-(4-sulfamoylphenyl)-3-(3-triethoxysilylpropyl)urea
CID 102277551
2-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]sulfonylacetate
CID 58871446
2-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]sulfonylacetic acid
CID 58871447
1-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-(3-triethoxysilylpropyl)urea
CID 59002407
2-(methoxymethoxy)-1-[2-(methoxymethoxy)-6-methylnaphthalen-1-yl]-6-methylnaphthalene
CID 142064515
1-(3-triethoxysilylpropyl)-3-[6-(3-triethoxysilylpropylcarbamoylamino)hexyl]urea
CID 87657796
1-butyl-3-[4-ethoxy-3-(hydroxymethyl)phenyl]urea
CID 54903739
1-quinolin-3-yl-3-(3-trimethoxysilylpropyl)urea
CID 140892825
1-(3-ethoxy-4-methylphenyl)-3-(2-methoxyethyl)urea
CID 56824215
1-(4-amino-3-methoxyphenyl)-3-butylurea
CID 61241787
1-(1,3-benzothiazol-2-yl)-3-(3-triethoxysilylpropyl)urea
CID 59228635

Frequently Asked Questions

What is the IUPAC name of 1-[6-(methoxymethoxy)-5-[2-(methoxymethoxy)-6-(3-triethoxysilylpropylcarbamoylamino)naphthalen-1-yl]naphthalen-2-yl]-3-(3-triethoxysilylpropyl)urea?
The IUPAC name of 1-[6-(methoxymethoxy)-5-[2-(methoxymethoxy)-6-(3-triethoxysilylpropylcarbamoylamino)naphthalen-1-yl]naphthalen-2-yl]-3-(3-triethoxysilylpropyl)urea (CID 25031392) is 1-[6-(methoxymethoxy)-5-[2-(methoxymethoxy)-6-(3-triethoxysilylpropylcarbamoylamino)naphthalen-1-yl]naphthalen-2-yl]-3-(3-triethoxysilylpropyl)urea.
What is the SMILES notation for 1-[6-(methoxymethoxy)-5-[2-(methoxymethoxy)-6-(3-triethoxysilylpropylcarbamoylamino)naphthalen-1-yl]naphthalen-2-yl]-3-(3-triethoxysilylpropyl)urea?
The canonical SMILES for 1-[6-(methoxymethoxy)-5-[2-(methoxymethoxy)-6-(3-triethoxysilylpropylcarbamoylamino)naphthalen-1-yl]naphthalen-2-yl]-3-(3-triethoxysilylpropyl)urea is CCO[Si](CCCNC(=O)Nc1ccc2c(-c3c(OCOC)ccc4cc(NC(=O)NCCC[Si](OCC)(OCC)OCC)ccc34)c(OCOC)ccc2c1)(OCC)OCC.
What is the InChIKey of 1-[6-(methoxymethoxy)-5-[2-(methoxymethoxy)-6-(3-triethoxysilylpropylcarbamoylamino)naphthalen-1-yl]naphthalen-2-yl]-3-(3-triethoxysilylpropyl)urea?
The InChIKey is RGVKYYWZGDNWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66N4O12Si2/c1-9-55-61(56-10-2,57-11-3)27-15-25-45-43(49)47-35-19-21-37-33(29-35)17-23-39(53-31-51-7)41(37)42-38-22-20-36(30-34(38)18-24-40(42)54-32-52-8)48-44(50)46-26-16-28-62(58-12-4,59-13-5)60-14-6/h17-24,29-30H,9-16,25-28,31-32H2,1-8H3,(H2,45,47,49)(H2,46,48,50).
What are the key properties of 1-[6-(methoxymethoxy)-5-[2-(methoxymethoxy)-6-(3-triethoxysilylpropylcarbamoylamino)naphthalen-1-yl]naphthalen-2-yl]-3-(3-triethoxysilylpropyl)urea?
1-[6-(methoxymethoxy)-5-[2-(methoxymethoxy)-6-(3-triethoxysilylpropylcarbamoylamino)naphthalen-1-yl]naphthalen-2-yl]-3-(3-triethoxysilylpropyl)urea has a molecular weight of 899.20 g/mol, XLogP of 8.75, 29 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(methoxymethoxy)-5-[2-(methoxymethoxy)-6-(3-triethoxysilylpropylcarbamoylamino)naphthalen-1-yl]naphthalen-2-yl]-3-(3-triethoxysilylpropyl)urea is sourced from PubChem (CID 25031392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).