prop-2-ynyl N-(3-triethoxysilylpropyl)carbamate;1-prop-2-ynyl-3-(3-triethoxysilylpropyl)urea

C26H51N3O9Si2 — CID 158429621

IUPACprop-2-ynyl N-(3-triethoxysilylpropyl)carbamate;1-prop-2-ynyl-3-(3-triethoxysilylpropyl)urea
SMILESC#CCNC(=O)NCCC[Si](OCC)(OCC)OCC.C#CCOC(=O)NCCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C13H26N2O4Si.C13H25NO5Si/c1-5-10-14-13(16)15-11-9-12-20(17-6-2,18-7-3)19-8-4;1-5-11-16-13(15)14-10-9-12-20(17-6-2,18-7-3)19-8-4/h1H,6-12H2,2-4H3,(H2,14,15,16);1H,6-12H2,2-4H3,(H,14,15)
InChIKeyHBMOMGIIADZNAV-UHFFFAOYSA-N
MW605.88 g/mol
LogP3.14
Rot. Bonds22

About prop-2-ynyl N-(3-triethoxysilylpropyl)carbamate;1-prop-2-ynyl-3-(3-triethoxysilylpropyl)urea

prop-2-ynyl N-(3-triethoxysilylpropyl)carbamate;1-prop-2-ynyl-3-(3-triethoxysilylpropyl)urea (PubChem CID 158429621) has the molecular formula C26H51N3O9Si2 and a molecular weight of 605.88 g/mol. Its IUPAC name is prop-2-ynyl N-(3-triethoxysilylpropyl)carbamate;1-prop-2-ynyl-3-(3-triethoxysilylpropyl)urea.

Molecular Properties

Compound Nameprop-2-ynyl N-(3-triethoxysilylpropyl)carbamate;1-prop-2-ynyl-3-(3-triethoxysilylpropyl)urea
PubChem CID158429621
Molecular FormulaC26H51N3O9Si2
Molecular Weight605.88 g/mol
Exact Mass605.32
IUPAC Nameprop-2-ynyl N-(3-triethoxysilylpropyl)carbamate;1-prop-2-ynyl-3-(3-triethoxysilylpropyl)urea
SMILESC#CCNC(=O)NCCC[Si](OCC)(OCC)OCC.C#CCOC(=O)NCCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C13H26N2O4Si.C13H25NO5Si/c1-5-10-14-13(16)15-11-9-12-20(17-6-2,18-7-3)19-8-4;1-5-11-16-13(15)14-10-9-12-20(17-6-2,18-7-3)19-8-4/h1H,6-12H2,2-4H3,(H2,14,15,16);1H,6-12H2,2-4H3,(H,14,15)
InChIKeyHBMOMGIIADZNAV-UHFFFAOYSA-N
XLogP3.14
TPSA134.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.88
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl N-(3-triethoxysilylpropyl)carbamoperoxoate
CID 90477209
but-3-ynyl N-(3-triethoxysilylpropyl)carbamate
CID 71441394
1-(3-triethoxysilylpropyl)-3-[6-(3-triethoxysilylpropylcarbamoylamino)hexyl]urea
CID 87657796
1-octyl-3-(3-triethoxysilylpropyl)urea
CID 102048521
octadecyl N-(3-triethoxysilylpropyl)carbamate
CID 58802948
[3-oxo-3-(3-triethoxysilylpropylamino)propyl] N-(3-triethoxysilylpropyl)carbamate
CID 123219063
heptadecyl N-(3-triethoxysilylpropyl)carbamate
CID 102190904
CID 102321543
CID 102321543
1-butyl-3-prop-2-ynylurea
CID 14344956
prop-2-ynyl N-[6-(methylamino)hexyl]carbamate
CID 145294599
1-prop-2-ynyl-3-[6-(prop-2-ynylcarbamoylamino)hexyl]urea
CID 3089827
silane;3-triethoxysilylpropylurea
CID 161180470

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl N-(3-triethoxysilylpropyl)carbamate;1-prop-2-ynyl-3-(3-triethoxysilylpropyl)urea?
The IUPAC name of prop-2-ynyl N-(3-triethoxysilylpropyl)carbamate;1-prop-2-ynyl-3-(3-triethoxysilylpropyl)urea (CID 158429621) is prop-2-ynyl N-(3-triethoxysilylpropyl)carbamate;1-prop-2-ynyl-3-(3-triethoxysilylpropyl)urea.
What is the SMILES notation for prop-2-ynyl N-(3-triethoxysilylpropyl)carbamate;1-prop-2-ynyl-3-(3-triethoxysilylpropyl)urea?
The canonical SMILES for prop-2-ynyl N-(3-triethoxysilylpropyl)carbamate;1-prop-2-ynyl-3-(3-triethoxysilylpropyl)urea is C#CCNC(=O)NCCC[Si](OCC)(OCC)OCC.C#CCOC(=O)NCCC[Si](OCC)(OCC)OCC.
What is the InChIKey of prop-2-ynyl N-(3-triethoxysilylpropyl)carbamate;1-prop-2-ynyl-3-(3-triethoxysilylpropyl)urea?
The InChIKey is HBMOMGIIADZNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4Si.C13H25NO5Si/c1-5-10-14-13(16)15-11-9-12-20(17-6-2,18-7-3)19-8-4;1-5-11-16-13(15)14-10-9-12-20(17-6-2,18-7-3)19-8-4/h1H,6-12H2,2-4H3,(H2,14,15,16);1H,6-12H2,2-4H3,(H,14,15).
What are the key properties of prop-2-ynyl N-(3-triethoxysilylpropyl)carbamate;1-prop-2-ynyl-3-(3-triethoxysilylpropyl)urea?
prop-2-ynyl N-(3-triethoxysilylpropyl)carbamate;1-prop-2-ynyl-3-(3-triethoxysilylpropyl)urea has a molecular weight of 605.88 g/mol, XLogP of 3.14, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl N-(3-triethoxysilylpropyl)carbamate;1-prop-2-ynyl-3-(3-triethoxysilylpropyl)urea is sourced from PubChem (CID 158429621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).