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

C58H123N9O21Si5 — CID 165366024

IUPAC3-[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
SMILESCCCCN(CCC[Si](OC)(OC)OC)C(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)N(CCC[Si](OC)(OC)OC)CCC[Si](OC)(OC)OC)c(=O)n(CCCCCCNC(=O)N(CCC[Si](OC)(OC)OC)CCC[Si](OC)(OC)OC)c1=O
InChIInChI=1S/C58H123N9O21Si5/c1-17-18-39-62(40-31-48-89(74-2,75-3)76-4)53(68)59-36-25-19-22-28-45-65-56(71)66(46-29-23-20-26-37-60-54(69)63(41-32-49-90(77-5,78-6)79-7)42-33-50-91(80-8,81-9)82-10)58(73)67(57(65)72)47-30-24-21-27-38-61-55(70)64(43-34-51-92(83-11,84-12)85-13)44-35-52-93(86-14,87-15)88-16/h17-52H2,1-16H3,(H,59,68)(H,60,69)(H,61,70)
InChIKeyOCRJMKKKYKFHGU-UHFFFAOYSA-N
MW1423.09 g/mol
LogP6.03
Rot. Bonds59

About 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

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 (PubChem CID 165366024) has the molecular formula C58H123N9O21Si5 and a molecular weight of 1423.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID165366024
Molecular FormulaC58H123N9O21Si5
Molecular Weight1423.09 g/mol
Exact Mass1421.77
IUPAC Name3-[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
SMILESCCCCN(CCC[Si](OC)(OC)OC)C(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)N(CCC[Si](OC)(OC)OC)CCC[Si](OC)(OC)OC)c(=O)n(CCCCCCNC(=O)N(CCC[Si](OC)(OC)OC)CCC[Si](OC)(OC)OC)c1=O
InChIInChI=1S/C58H123N9O21Si5/c1-17-18-39-62(40-31-48-89(74-2,75-3)76-4)53(68)59-36-25-19-22-28-45-65-56(71)66(46-29-23-20-26-37-60-54(69)63(41-32-49-90(77-5,78-6)79-7)42-33-50-91(80-8,81-9)82-10)58(73)67(57(65)72)47-30-24-21-27-38-61-55(70)64(43-34-51-92(83-11,84-12)85-13)44-35-52-93(86-14,87-15)88-16/h17-52H2,1-16H3,(H,59,68)(H,60,69)(H,61,70)
InChIKeyOCRJMKKKYKFHGU-UHFFFAOYSA-N
XLogP6.03
TPSA301.47 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds59
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001423.09
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCN(CCC[Si](OC)(OC)OC)C(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)N(CCC[Si](OC)(OC)OC)CCC[Si](OC)(OC)OC)c(=O)n(CCCCCCNC(=O)N(CCC[Si](OC)(OC)OC)CCC[Si](OC)(OC)OC)c1=O.
What is the InChIKey of 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?
The InChIKey is OCRJMKKKYKFHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H123N9O21Si5/c1-17-18-39-62(40-31-48-89(74-2,75-3)76-4)53(68)59-36-25-19-22-28-45-65-56(71)66(46-29-23-20-26-37-60-54(69)63(41-32-49-90(77-5,78-6)79-7)42-33-50-91(80-8,81-9)82-10)58(73)67(57(65)72)47-30-24-21-27-38-61-55(70)64(43-34-51-92(83-11,84-12)85-13)44-35-52-93(86-14,87-15)88-16/h17-52H2,1-16H3,(H,59,68)(H,60,69)(H,61,70).
What are the key properties of 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?
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 has a molecular weight of 1423.09 g/mol, XLogP of 6.03, 59 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165366024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).