3-(3-trimethoxysilylpropyl)-1,1-bis[2-(3-trimethoxysilylpropylcarbamoylamino)ethyl]urea

C25H58N6O12Si3 — CID 20743189

IUPAC3-(3-trimethoxysilylpropyl)-1,1-bis[2-(3-trimethoxysilylpropylcarbamoylamino)ethyl]urea
SMILESCO[Si](CCCNC(=O)NCCN(CCNC(=O)NCCC[Si](OC)(OC)OC)C(=O)NCCC[Si](OC)(OC)OC)(OC)OC
InChIInChI=1S/C25H58N6O12Si3/c1-35-44(36-2,37-3)20-10-13-26-23(32)28-16-18-31(25(34)30-15-12-22-46(41-7,42-8)43-9)19-17-29-24(33)27-14-11-21-45(38-4,39-5)40-6/h10-22H2,1-9H3,(H,30,34)(H2,26,28,32)(H2,27,29,33)
InChIKeyPNGSFJSEQJTPQZ-UHFFFAOYSA-N
MW719.03 g/mol
LogP0.40
Rot. Bonds27

About 3-(3-trimethoxysilylpropyl)-1,1-bis[2-(3-trimethoxysilylpropylcarbamoylamino)ethyl]urea

3-(3-trimethoxysilylpropyl)-1,1-bis[2-(3-trimethoxysilylpropylcarbamoylamino)ethyl]urea (PubChem CID 20743189) has the molecular formula C25H58N6O12Si3 and a molecular weight of 719.03 g/mol. Its IUPAC name is 3-(3-trimethoxysilylpropyl)-1,1-bis[2-(3-trimethoxysilylpropylcarbamoylamino)ethyl]urea.

Molecular Properties

Compound Name3-(3-trimethoxysilylpropyl)-1,1-bis[2-(3-trimethoxysilylpropylcarbamoylamino)ethyl]urea
PubChem CID20743189
Molecular FormulaC25H58N6O12Si3
Molecular Weight719.03 g/mol
Exact Mass718.34
IUPAC Name3-(3-trimethoxysilylpropyl)-1,1-bis[2-(3-trimethoxysilylpropylcarbamoylamino)ethyl]urea
SMILESCO[Si](CCCNC(=O)NCCN(CCNC(=O)NCCC[Si](OC)(OC)OC)C(=O)NCCC[Si](OC)(OC)OC)(OC)OC
InChIInChI=1S/C25H58N6O12Si3/c1-35-44(36-2,37-3)20-10-13-26-23(32)28-16-18-31(25(34)30-15-12-22-46(41-7,42-8)43-9)19-17-29-24(33)27-14-11-21-45(38-4,39-5)40-6/h10-22H2,1-9H3,(H,30,34)(H2,26,28,32)(H2,27,29,33)
InChIKeyPNGSFJSEQJTPQZ-UHFFFAOYSA-N
XLogP0.40
TPSA197.67 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.03
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(3-trimethoxysilylpropyl)oxamide
CID 122383973
1-[2-(methylamino)ethyl]-3-(3-trimethoxysilylpropyl)urea
CID 58846540
N-(3-trimethoxysilylpropyl)carbamate
CID 19019611
1,1-dipropyl-3-(3-triethoxysilylpropyl)urea
CID 59782779
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
3-methylsulfanyl-N-[2-(3-trimethoxysilylpropylcarbamoylamino)ethyl]propanamide
CID 58903441
1-[2-(methylamino)ethyl]-1-[2-(phosphanylamino)ethyl]-3-(3-triethoxysilylpropyl)urea;propan-2-one
CID 160690562
2-methoxy-N-(3-trimethoxysilylpropyl)acetamide
CID 102479159
1-(2,3,4,5,6-pentafluorophenyl)-3-(3-trimethoxysilylpropyl)urea
CID 90174028
1,1-bis(2-hydroxyethyl)-3-(3-methylsilylpropyl)urea
CID 123494391
4-trimethoxysilylbutylcarbamic acid
CID 18755644
1-(3-triethoxysilylpropyl)-3-[6-(3-triethoxysilylpropylcarbamoylamino)hexyl]urea
CID 87657796

Frequently Asked Questions

What is the IUPAC name of 3-(3-trimethoxysilylpropyl)-1,1-bis[2-(3-trimethoxysilylpropylcarbamoylamino)ethyl]urea?
The IUPAC name of 3-(3-trimethoxysilylpropyl)-1,1-bis[2-(3-trimethoxysilylpropylcarbamoylamino)ethyl]urea (CID 20743189) is 3-(3-trimethoxysilylpropyl)-1,1-bis[2-(3-trimethoxysilylpropylcarbamoylamino)ethyl]urea.
What is the SMILES notation for 3-(3-trimethoxysilylpropyl)-1,1-bis[2-(3-trimethoxysilylpropylcarbamoylamino)ethyl]urea?
The canonical SMILES for 3-(3-trimethoxysilylpropyl)-1,1-bis[2-(3-trimethoxysilylpropylcarbamoylamino)ethyl]urea is CO[Si](CCCNC(=O)NCCN(CCNC(=O)NCCC[Si](OC)(OC)OC)C(=O)NCCC[Si](OC)(OC)OC)(OC)OC.
What is the InChIKey of 3-(3-trimethoxysilylpropyl)-1,1-bis[2-(3-trimethoxysilylpropylcarbamoylamino)ethyl]urea?
The InChIKey is PNGSFJSEQJTPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H58N6O12Si3/c1-35-44(36-2,37-3)20-10-13-26-23(32)28-16-18-31(25(34)30-15-12-22-46(41-7,42-8)43-9)19-17-29-24(33)27-14-11-21-45(38-4,39-5)40-6/h10-22H2,1-9H3,(H,30,34)(H2,26,28,32)(H2,27,29,33).
What are the key properties of 3-(3-trimethoxysilylpropyl)-1,1-bis[2-(3-trimethoxysilylpropylcarbamoylamino)ethyl]urea?
3-(3-trimethoxysilylpropyl)-1,1-bis[2-(3-trimethoxysilylpropylcarbamoylamino)ethyl]urea has a molecular weight of 719.03 g/mol, XLogP of 0.40, 27 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-trimethoxysilylpropyl)-1,1-bis[2-(3-trimethoxysilylpropylcarbamoylamino)ethyl]urea is sourced from PubChem (CID 20743189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).