N-(4-triethoxysilylbutyl)-4-[4,8,11-tris[4-(4-triethoxysilylbutylcarbamoyl)phenyl]-1,4,8,11-tetrazacyclotetradec-1-yl]benzamide

C78H132N8O16Si4 — CID 101222395

IUPACN-(4-triethoxysilylbutyl)-4-[4,8,11-tris[4-(4-triethoxysilylbutylcarbamoyl)phenyl]-1,4,8,11-tetrazacyclotetradec-1-yl]benzamide
SMILESCCO[Si](CCCCNC(=O)c1ccc(N2CCCN(c3ccc(C(=O)NCCCC[Si](OCC)(OCC)OCC)cc3)CCN(c3ccc(C(=O)NCCCC[Si](OCC)(OCC)OCC)cc3)CCCN(c3ccc(C(=O)NCCCC[Si](OCC)(OCC)OCC)cc3)CC2)cc1)(OCC)OCC
InChIInChI=1S/C78H132N8O16Si4/c1-13-91-103(92-14-2,93-15-3)63-29-25-51-79-75(87)67-35-43-71(44-36-67)83-55-33-56-85(73-47-39-69(40-48-73)77(89)81-53-27-31-65-105(97-19-7,98-20-8)99-21-9)61-62-86(74-49-41-70(42-50-74)78(90)82-54-28-32-66-106(100-22-10,101-23-11)102-24-12)58-34-57-84(60-59-83)72-45-37-68(38-46-72)76(88)80-52-26-30-64-104(94-16-4,95-17-5)96-18-6/h35-50H,13-34,51-66H2,1-12H3,(H,79,87)(H,80,88)(H,81,89)(H,82,90)
InChIKeyNKDVUBDDYIQBMP-UHFFFAOYSA-N
MW1550.30 g/mol
LogP13.04
Rot. Bonds52

About N-(4-triethoxysilylbutyl)-4-[4,8,11-tris[4-(4-triethoxysilylbutylcarbamoyl)phenyl]-1,4,8,11-tetrazacyclotetradec-1-yl]benzamide

N-(4-triethoxysilylbutyl)-4-[4,8,11-tris[4-(4-triethoxysilylbutylcarbamoyl)phenyl]-1,4,8,11-tetrazacyclotetradec-1-yl]benzamide (PubChem CID 101222395) has the molecular formula C78H132N8O16Si4 and a molecular weight of 1550.30 g/mol. Its IUPAC name is N-(4-triethoxysilylbutyl)-4-[4,8,11-tris[4-(4-triethoxysilylbutylcarbamoyl)phenyl]-1,4,8,11-tetrazacyclotetradec-1-yl]benzamide.

Molecular Properties

Compound NameN-(4-triethoxysilylbutyl)-4-[4,8,11-tris[4-(4-triethoxysilylbutylcarbamoyl)phenyl]-1,4,8,11-tetrazacyclotetradec-1-yl]benzamide
PubChem CID101222395
Molecular FormulaC78H132N8O16Si4
Molecular Weight1550.30 g/mol
Exact Mass1548.88
IUPAC NameN-(4-triethoxysilylbutyl)-4-[4,8,11-tris[4-(4-triethoxysilylbutylcarbamoyl)phenyl]-1,4,8,11-tetrazacyclotetradec-1-yl]benzamide
SMILESCCO[Si](CCCCNC(=O)c1ccc(N2CCCN(c3ccc(C(=O)NCCCC[Si](OCC)(OCC)OCC)cc3)CCN(c3ccc(C(=O)NCCCC[Si](OCC)(OCC)OCC)cc3)CCCN(c3ccc(C(=O)NCCCC[Si](OCC)(OCC)OCC)cc3)CC2)cc1)(OCC)OCC
InChIInChI=1S/C78H132N8O16Si4/c1-13-91-103(92-14-2,93-15-3)63-29-25-51-79-75(87)67-35-43-71(44-36-67)83-55-33-56-85(73-47-39-69(40-48-73)77(89)81-53-27-31-65-105(97-19-7,98-20-8)99-21-9)61-62-86(74-49-41-70(42-50-74)78(90)82-54-28-32-66-106(100-22-10,101-23-11)102-24-12)58-34-57-84(60-59-83)72-45-37-68(38-46-72)76(88)80-52-26-30-64-104(94-16-4,95-17-5)96-18-6/h35-50H,13-34,51-66H2,1-12H3,(H,79,87)(H,80,88)(H,81,89)(H,82,90)
InChIKeyNKDVUBDDYIQBMP-UHFFFAOYSA-N
XLogP13.04
TPSA240.12 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds52
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001550.30
LogP ≤ 513.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze N-(4-triethoxysilylbutyl)-4-[4,8,11-tris[4-(4-triethoxysilylbutylcarbamoyl)phenyl]-1,4,8,11-tetrazacyclotetradec-1-yl]benzamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(4-triethoxysilylbutyl)-4-[4,8,11-tris[4-(4-triethoxysilylbutylcarbamoyl)phenyl]-1,4,8,11-tetrazacyclotetradec-1-yl]benzamide?
The IUPAC name of N-(4-triethoxysilylbutyl)-4-[4,8,11-tris[4-(4-triethoxysilylbutylcarbamoyl)phenyl]-1,4,8,11-tetrazacyclotetradec-1-yl]benzamide (CID 101222395) is N-(4-triethoxysilylbutyl)-4-[4,8,11-tris[4-(4-triethoxysilylbutylcarbamoyl)phenyl]-1,4,8,11-tetrazacyclotetradec-1-yl]benzamide.
What is the SMILES notation for N-(4-triethoxysilylbutyl)-4-[4,8,11-tris[4-(4-triethoxysilylbutylcarbamoyl)phenyl]-1,4,8,11-tetrazacyclotetradec-1-yl]benzamide?
The canonical SMILES for N-(4-triethoxysilylbutyl)-4-[4,8,11-tris[4-(4-triethoxysilylbutylcarbamoyl)phenyl]-1,4,8,11-tetrazacyclotetradec-1-yl]benzamide is CCO[Si](CCCCNC(=O)c1ccc(N2CCCN(c3ccc(C(=O)NCCCC[Si](OCC)(OCC)OCC)cc3)CCN(c3ccc(C(=O)NCCCC[Si](OCC)(OCC)OCC)cc3)CCCN(c3ccc(C(=O)NCCCC[Si](OCC)(OCC)OCC)cc3)CC2)cc1)(OCC)OCC.
What is the InChIKey of N-(4-triethoxysilylbutyl)-4-[4,8,11-tris[4-(4-triethoxysilylbutylcarbamoyl)phenyl]-1,4,8,11-tetrazacyclotetradec-1-yl]benzamide?
The InChIKey is NKDVUBDDYIQBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H132N8O16Si4/c1-13-91-103(92-14-2,93-15-3)63-29-25-51-79-75(87)67-35-43-71(44-36-67)83-55-33-56-85(73-47-39-69(40-48-73)77(89)81-53-27-31-65-105(97-19-7,98-20-8)99-21-9)61-62-86(74-49-41-70(42-50-74)78(90)82-54-28-32-66-106(100-22-10,101-23-11)102-24-12)58-34-57-84(60-59-83)72-45-37-68(38-46-72)76(88)80-52-26-30-64-104(94-16-4,95-17-5)96-18-6/h35-50H,13-34,51-66H2,1-12H3,(H,79,87)(H,80,88)(H,81,89)(H,82,90).
What are the key properties of N-(4-triethoxysilylbutyl)-4-[4,8,11-tris[4-(4-triethoxysilylbutylcarbamoyl)phenyl]-1,4,8,11-tetrazacyclotetradec-1-yl]benzamide?
N-(4-triethoxysilylbutyl)-4-[4,8,11-tris[4-(4-triethoxysilylbutylcarbamoyl)phenyl]-1,4,8,11-tetrazacyclotetradec-1-yl]benzamide has a molecular weight of 1550.30 g/mol, XLogP of 13.04, 52 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-triethoxysilylbutyl)-4-[4,8,11-tris[4-(4-triethoxysilylbutylcarbamoyl)phenyl]-1,4,8,11-tetrazacyclotetradec-1-yl]benzamide is sourced from PubChem (CID 101222395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).