1-(3-triethoxysilylpropyl)-3-[6-[2,4,6-trioxo-3,5-bis[6-(3-triethoxysilylpropylcarbamoylamino)hexyl]-1,3,5-triazinan-1-yl]hexyl]urea

C51H105N9O15Si3 — CID 100991329

IUPAC1-(3-triethoxysilylpropyl)-3-[6-[2,4,6-trioxo-3,5-bis[6-(3-triethoxysilylpropylcarbamoylamino)hexyl]-1,3,5-triazinan-1-yl]hexyl]urea
SMILESCCO[Si](CCCNC(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)NCCC[Si](OCC)(OCC)OCC)c(=O)n(CCCCCCNC(=O)NCCC[Si](OCC)(OCC)OCC)c1=O)(OCC)OCC
InChIInChI=1S/C51H105N9O15Si3/c1-10-67-76(68-11-2,69-12-3)43-31-37-55-46(61)52-34-25-19-22-28-40-58-49(64)59(41-29-23-20-26-35-53-47(62)56-38-32-44-77(70-13-4,71-14-5)72-15-6)51(66)60(50(58)65)42-30-24-21-27-36-54-48(63)57-39-33-45-78(73-16-7,74-17-8)75-18-9/h10-45H2,1-9H3,(H2,52,55,61)(H2,53,56,62)(H2,54,57,63)
InChIKeyYERZNSRFPNMPCY-UHFFFAOYSA-N
MW1168.71 g/mol
LogP6.07
Rot. Bonds51

About 1-(3-triethoxysilylpropyl)-3-[6-[2,4,6-trioxo-3,5-bis[6-(3-triethoxysilylpropylcarbamoylamino)hexyl]-1,3,5-triazinan-1-yl]hexyl]urea

1-(3-triethoxysilylpropyl)-3-[6-[2,4,6-trioxo-3,5-bis[6-(3-triethoxysilylpropylcarbamoylamino)hexyl]-1,3,5-triazinan-1-yl]hexyl]urea (PubChem CID 100991329) has the molecular formula C51H105N9O15Si3 and a molecular weight of 1168.71 g/mol. Its IUPAC name is 1-(3-triethoxysilylpropyl)-3-[6-[2,4,6-trioxo-3,5-bis[6-(3-triethoxysilylpropylcarbamoylamino)hexyl]-1,3,5-triazinan-1-yl]hexyl]urea.

Molecular Properties

Compound Name1-(3-triethoxysilylpropyl)-3-[6-[2,4,6-trioxo-3,5-bis[6-(3-triethoxysilylpropylcarbamoylamino)hexyl]-1,3,5-triazinan-1-yl]hexyl]urea
PubChem CID100991329
Molecular FormulaC51H105N9O15Si3
Molecular Weight1168.71 g/mol
Exact Mass1167.70
IUPAC Name1-(3-triethoxysilylpropyl)-3-[6-[2,4,6-trioxo-3,5-bis[6-(3-triethoxysilylpropylcarbamoylamino)hexyl]-1,3,5-triazinan-1-yl]hexyl]urea
SMILESCCO[Si](CCCNC(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)NCCC[Si](OCC)(OCC)OCC)c(=O)n(CCCCCCNC(=O)NCCC[Si](OCC)(OCC)OCC)c1=O)(OCC)OCC
InChIInChI=1S/C51H105N9O15Si3/c1-10-67-76(68-11-2,69-12-3)43-31-37-55-46(61)52-34-25-19-22-28-40-58-49(64)59(41-29-23-20-26-35-53-47(62)56-38-32-44-77(70-13-4,71-14-5)72-15-6)51(66)60(50(58)65)42-30-24-21-27-36-54-48(63)57-39-33-45-78(73-16-7,74-17-8)75-18-9/h10-45H2,1-9H3,(H2,52,55,61)(H2,53,56,62)(H2,54,57,63)
InChIKeyYERZNSRFPNMPCY-UHFFFAOYSA-N
XLogP6.07
TPSA272.46 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds51
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001168.71
LogP ≤ 56.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1-(3-triethoxysilylpropyl)-3-[6-[2,4,6-trioxo-3,5-bis[6-(3-triethoxysilylpropylcarbamoylamino)hexyl]-1,3,5-triazinan-1-yl]hexyl]urea with MolForge

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Related Compounds

1-(3-triethoxysilylpropyl)-3-[6-(3-triethoxysilylpropylcarbamoylamino)hexyl]urea
CID 87657796
1-octyl-3-(3-triethoxysilylpropyl)urea
CID 102048521
CID 102321543
CID 102321543
1-butyl-3-(8-oxo-12-triethoxysilyldodecyl)urea
CID 58571374
1-(2-morpholin-4-ylethyl)-3-(3-triethoxysilylpropyl)urea
CID 59782824
1-(3-triethoxysilylpropyl)-3-[(3-triethoxysilylpropylcarbamoylamino)carbamothioylamino]urea
CID 102174342
1-(2-phenylethyl)-3-(4-triethoxysilylbutyl)urea
CID 175303138
6-[3,5-bis[6-(carboxyamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid
CID 66832214
3-[6-[3,5-bis[6-[bis(3-trimethoxysilylpropyl)carbamoylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-1-butyl-1-(3-trimethoxysilylpropyl)urea
CID 165366024
4-(3-triethoxysilylpropylcarbamoylamino)-N-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]benzamide
CID 155657712
silane;3-triethoxysilylpropylurea
CID 161180470
2-amino-N-(3-triethoxysilylpropyl)acetamide
CID 59561209

Frequently Asked Questions

What is the IUPAC name of 1-(3-triethoxysilylpropyl)-3-[6-[2,4,6-trioxo-3,5-bis[6-(3-triethoxysilylpropylcarbamoylamino)hexyl]-1,3,5-triazinan-1-yl]hexyl]urea?
The IUPAC name of 1-(3-triethoxysilylpropyl)-3-[6-[2,4,6-trioxo-3,5-bis[6-(3-triethoxysilylpropylcarbamoylamino)hexyl]-1,3,5-triazinan-1-yl]hexyl]urea (CID 100991329) is 1-(3-triethoxysilylpropyl)-3-[6-[2,4,6-trioxo-3,5-bis[6-(3-triethoxysilylpropylcarbamoylamino)hexyl]-1,3,5-triazinan-1-yl]hexyl]urea.
What is the SMILES notation for 1-(3-triethoxysilylpropyl)-3-[6-[2,4,6-trioxo-3,5-bis[6-(3-triethoxysilylpropylcarbamoylamino)hexyl]-1,3,5-triazinan-1-yl]hexyl]urea?
The canonical SMILES for 1-(3-triethoxysilylpropyl)-3-[6-[2,4,6-trioxo-3,5-bis[6-(3-triethoxysilylpropylcarbamoylamino)hexyl]-1,3,5-triazinan-1-yl]hexyl]urea is CCO[Si](CCCNC(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)NCCC[Si](OCC)(OCC)OCC)c(=O)n(CCCCCCNC(=O)NCCC[Si](OCC)(OCC)OCC)c1=O)(OCC)OCC.
What is the InChIKey of 1-(3-triethoxysilylpropyl)-3-[6-[2,4,6-trioxo-3,5-bis[6-(3-triethoxysilylpropylcarbamoylamino)hexyl]-1,3,5-triazinan-1-yl]hexyl]urea?
The InChIKey is YERZNSRFPNMPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H105N9O15Si3/c1-10-67-76(68-11-2,69-12-3)43-31-37-55-46(61)52-34-25-19-22-28-40-58-49(64)59(41-29-23-20-26-35-53-47(62)56-38-32-44-77(70-13-4,71-14-5)72-15-6)51(66)60(50(58)65)42-30-24-21-27-36-54-48(63)57-39-33-45-78(73-16-7,74-17-8)75-18-9/h10-45H2,1-9H3,(H2,52,55,61)(H2,53,56,62)(H2,54,57,63).
What are the key properties of 1-(3-triethoxysilylpropyl)-3-[6-[2,4,6-trioxo-3,5-bis[6-(3-triethoxysilylpropylcarbamoylamino)hexyl]-1,3,5-triazinan-1-yl]hexyl]urea?
1-(3-triethoxysilylpropyl)-3-[6-[2,4,6-trioxo-3,5-bis[6-(3-triethoxysilylpropylcarbamoylamino)hexyl]-1,3,5-triazinan-1-yl]hexyl]urea has a molecular weight of 1168.71 g/mol, XLogP of 6.07, 51 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-triethoxysilylpropyl)-3-[6-[2,4,6-trioxo-3,5-bis[6-(3-triethoxysilylpropylcarbamoylamino)hexyl]-1,3,5-triazinan-1-yl]hexyl]urea is sourced from PubChem (CID 100991329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).