1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-[4-(5-trichlorosilylpentoxy)phenyl]carbamate;methane

C27H48Cl3NO9Si — CID 159085235

IUPAC1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-[4-(5-trichlorosilylpentoxy)phenyl]carbamate;methane
SMILESC.C.O=C(Nc1ccc(OCCCCC[Si](Cl)(Cl)Cl)cc1)OCC1COCCOCCOCCOCCOCCO1
InChIInChI=1S/C25H40Cl3NO9Si.2CH4/c26-39(27,28)19-3-1-2-8-36-23-6-4-22(5-7-23)29-25(30)38-21-24-20-35-16-15-33-12-11-31-9-10-32-13-14-34-17-18-37-24;;/h4-7,24H,1-3,8-21H2,(H,29,30);2*1H4
InChIKeyKBJDBLPZTQUTIO-UHFFFAOYSA-N
MW665.12 g/mol
LogP6.19
Rot. Bonds10

About 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-[4-(5-trichlorosilylpentoxy)phenyl]carbamate;methane

1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-[4-(5-trichlorosilylpentoxy)phenyl]carbamate;methane (PubChem CID 159085235) has the molecular formula C27H48Cl3NO9Si and a molecular weight of 665.12 g/mol. Its IUPAC name is 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-[4-(5-trichlorosilylpentoxy)phenyl]carbamate;methane.

Molecular Properties

Compound Name1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-[4-(5-trichlorosilylpentoxy)phenyl]carbamate;methane
PubChem CID159085235
Molecular FormulaC27H48Cl3NO9Si
Molecular Weight665.12 g/mol
Exact Mass663.22
IUPAC Name1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-[4-(5-trichlorosilylpentoxy)phenyl]carbamate;methane
SMILESC.C.O=C(Nc1ccc(OCCCCC[Si](Cl)(Cl)Cl)cc1)OCC1COCCOCCOCCOCCOCCO1
InChIInChI=1S/C25H40Cl3NO9Si.2CH4/c26-39(27,28)19-3-1-2-8-36-23-6-4-22(5-7-23)29-25(30)38-21-24-20-35-16-15-33-12-11-31-9-10-32-13-14-34-17-18-37-24;;/h4-7,24H,1-3,8-21H2,(H,29,30);2*1H4
InChIKeyKBJDBLPZTQUTIO-UHFFFAOYSA-N
XLogP6.19
TPSA102.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.12
LogP ≤ 56.19
H-Bond Donors ≤ 51
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': 'silicon_halogen', 'substructure': 'N/A'}

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Related Compounds

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CID 58886809
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CID 58886810
ethyl N-[4-[[(2S)-1,4-dioxan-2-yl]methylcarbamoylamino]phenyl]carbamate
CID 94653303
2-morpholin-4-ylethyl N-(4-octoxyphenyl)carbamate
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4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
CID 122381911
1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[4-(2-methoxyphenoxy)phenyl]urea
CID 94652910
oxan-2-ylmethyl N-[4-(aminomethyl)phenyl]carbamate
CID 43309341
N-[4-(oxiran-2-ylmethoxy)phenyl]morpholine-4-carboxamide
CID 71370344
2-[(4-methoxyphenoxy)methyl]-1,4,7,10,13,16-hexaoxacyclooctadecane
CID 102286855
N-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]acetamide
CID 737230
1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[4-(4-methoxyphenyl)phenyl]urea
CID 125178084
2,2,2-trifluoroethyl N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamate
CID 94796306

Frequently Asked Questions

What is the IUPAC name of 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-[4-(5-trichlorosilylpentoxy)phenyl]carbamate;methane?
The IUPAC name of 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-[4-(5-trichlorosilylpentoxy)phenyl]carbamate;methane (CID 159085235) is 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-[4-(5-trichlorosilylpentoxy)phenyl]carbamate;methane.
What is the SMILES notation for 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-[4-(5-trichlorosilylpentoxy)phenyl]carbamate;methane?
The canonical SMILES for 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-[4-(5-trichlorosilylpentoxy)phenyl]carbamate;methane is C.C.O=C(Nc1ccc(OCCCCC[Si](Cl)(Cl)Cl)cc1)OCC1COCCOCCOCCOCCOCCO1.
What is the InChIKey of 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-[4-(5-trichlorosilylpentoxy)phenyl]carbamate;methane?
The InChIKey is KBJDBLPZTQUTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40Cl3NO9Si.2CH4/c26-39(27,28)19-3-1-2-8-36-23-6-4-22(5-7-23)29-25(30)38-21-24-20-35-16-15-33-12-11-31-9-10-32-13-14-34-17-18-37-24;;/h4-7,24H,1-3,8-21H2,(H,29,30);2*1H4.
What are the key properties of 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-[4-(5-trichlorosilylpentoxy)phenyl]carbamate;methane?
1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-[4-(5-trichlorosilylpentoxy)phenyl]carbamate;methane has a molecular weight of 665.12 g/mol, XLogP of 6.19, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-[4-(5-trichlorosilylpentoxy)phenyl]carbamate;methane is sourced from PubChem (CID 159085235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).