CID 177302475

C42H89N3O15Si6 — CID 177302475

IUPAC—
SMILESCCOC(OCC)[Si]CN1CC(COCC(COCC2CN(C[Si]C(OCC)OCC)C[Si](C)(OCC)O2)OCC2CN(C[Si]C(OCC)OCC)C[Si](C)(OCC)O2)O[Si](C)(OCC)C1
InChIInChI=1S/C42H89N3O15Si6/c1-13-48-40(49-14-2)61-30-43-22-36(58-64(10,33-43)55-19-7)25-46-27-39(54-29-38-24-45(35-66(12,60-38)57-21-9)32-63-42(52-17-5)53-18-6)28-47-26-37-23-44(34-65(11,59-37)56-20-8)31-62-41(50-15-3)51-16-4/h36-42H,13-35H2,1-12H3
InChIKeyNBLJUTPERSHFRG-UHFFFAOYSA-N
MW1044.70 g/mol
LogP2.51
Rot. Bonds38

About CID 177302475

CID 177302475 (PubChem CID 177302475) has the molecular formula C42H89N3O15Si6 and a molecular weight of 1044.70 g/mol.

Molecular Properties

Compound NameCID 177302475
PubChem CID177302475
Molecular FormulaC42H89N3O15Si6
Molecular Weight1044.70 g/mol
Exact Mass1043.49
IUPAC Name—
SMILESCCOC(OCC)[Si]CN1CC(COCC(COCC2CN(C[Si]C(OCC)OCC)C[Si](C)(OCC)O2)OCC2CN(C[Si]C(OCC)OCC)C[Si](C)(OCC)O2)O[Si](C)(OCC)C1
InChIInChI=1S/C42H89N3O15Si6/c1-13-48-40(49-14-2)61-30-43-22-36(58-64(10,33-43)55-19-7)25-46-27-39(54-29-38-24-45(35-66(12,60-38)57-21-9)32-63-42(52-17-5)53-18-6)28-47-26-37-23-44(34-65(11,59-37)56-20-8)31-62-41(50-15-3)51-16-4/h36-42H,13-35H2,1-12H3
InChIKeyNBLJUTPERSHFRG-UHFFFAOYSA-N
XLogP2.51
TPSA148.17 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds38
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001044.70
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 177302469
CID 177302469
(2S)-2-[[1-(oxiran-2-ylmethoxy)-3-[[(2R)-oxiran-2-yl]methoxy]propan-2-yl]oxymethyl]oxirane
CID 155237775
(2S)-2-[[1-[[(2S)-oxiran-2-yl]methoxy]-3-[[(2R)-oxiran-2-yl]methoxy]propan-2-yl]oxymethyl]oxirane
CID 76966856
2-[[1-(ethoxymethoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxymethyl]oxirane
CID 134214462
CID 177302488
CID 177302488
2-[1-(oxiran-2-ylmethoxy)hexan-2-yloxymethyl]oxirane
CID 71413330
2-[1,3-bis(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 160886670
(2R)-2-[[(2S)-oxiran-2-yl]methoxy]-3-[[(2R)-oxiran-2-yl]methoxy]propan-1-ol
CID 93477933
[6-[2-[[2,2-diethoxy-4-(triethoxysilylmethyl)-1,4,2-oxazasilinan-6-yl]methoxy]ethoxymethyl]-2,2-diethoxy-1,4,2-oxazasilinan-4-yl]methyl-triethoxysilane
CID 177302447
2-[[5,5,5-trifluoro-1-(oxiran-2-ylmethoxy)pentan-2-yl]oxymethyl]oxirane
CID 139989516
CID 177302436
CID 177302436
2,3-bis(oxiran-2-ylmethoxy)propan-1-ol;2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane
CID 158197483

Frequently Asked Questions

What is the IUPAC name of CID 177302475?
The IUPAC name of CID 177302475 (CID 177302475) is not available.
What is the SMILES notation for CID 177302475?
The canonical SMILES for CID 177302475 is CCOC(OCC)[Si]CN1CC(COCC(COCC2CN(C[Si]C(OCC)OCC)C[Si](C)(OCC)O2)OCC2CN(C[Si]C(OCC)OCC)C[Si](C)(OCC)O2)O[Si](C)(OCC)C1.
What is the InChIKey of CID 177302475?
The InChIKey is NBLJUTPERSHFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H89N3O15Si6/c1-13-48-40(49-14-2)61-30-43-22-36(58-64(10,33-43)55-19-7)25-46-27-39(54-29-38-24-45(35-66(12,60-38)57-21-9)32-63-42(52-17-5)53-18-6)28-47-26-37-23-44(34-65(11,59-37)56-20-8)31-62-41(50-15-3)51-16-4/h36-42H,13-35H2,1-12H3.
What are the key properties of CID 177302475?
CID 177302475 has a molecular weight of 1044.70 g/mol, XLogP of 2.51, 38 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177302475 is sourced from PubChem (CID 177302475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).