3-trimethoxysilylpropyl N-[1-[4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propoxy]-5-methoxy-2-nitrophenyl]ethyl]carbamate

C26H52N2O11Si4 — CID 174223337

IUPAC3-trimethoxysilylpropyl N-[1-[4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propoxy]-5-methoxy-2-nitrophenyl]ethyl]carbamate
SMILESCOc1cc(C(C)NC(=O)OCCC[Si](OC)(OC)OC)c([N+](=O)[O-])cc1OCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C
InChIInChI=1S/C26H52N2O11Si4/c1-21(27-26(29)37-16-14-18-43(33-3,34-4)35-5)22-19-24(32-2)25(20-23(22)28(30)31)36-15-13-17-41(9,10)39-42(11,12)38-40(6,7)8/h19-21H,13-18H2,1-12H3,(H,27,29)
InChIKeyZQYPJLOOTPBXBF-UHFFFAOYSA-N
MW681.05 g/mol
LogP6.20
Rot. Bonds20

About 3-trimethoxysilylpropyl N-[1-[4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propoxy]-5-methoxy-2-nitrophenyl]ethyl]carbamate

3-trimethoxysilylpropyl N-[1-[4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propoxy]-5-methoxy-2-nitrophenyl]ethyl]carbamate (PubChem CID 174223337) has the molecular formula C26H52N2O11Si4 and a molecular weight of 681.05 g/mol. Its IUPAC name is 3-trimethoxysilylpropyl N-[1-[4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propoxy]-5-methoxy-2-nitrophenyl]ethyl]carbamate.

Molecular Properties

Compound Name3-trimethoxysilylpropyl N-[1-[4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propoxy]-5-methoxy-2-nitrophenyl]ethyl]carbamate
PubChem CID174223337
Molecular FormulaC26H52N2O11Si4
Molecular Weight681.05 g/mol
Exact Mass680.26
IUPAC Name3-trimethoxysilylpropyl N-[1-[4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propoxy]-5-methoxy-2-nitrophenyl]ethyl]carbamate
SMILESCOc1cc(C(C)NC(=O)OCCC[Si](OC)(OC)OC)c([N+](=O)[O-])cc1OCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C
InChIInChI=1S/C26H52N2O11Si4/c1-21(27-26(29)37-16-14-18-43(33-3,34-4)35-5)22-19-24(32-2)25(20-23(22)28(30)31)36-15-13-17-41(9,10)39-42(11,12)38-40(6,7)8/h19-21H,13-18H2,1-12H3,(H,27,29)
InChIKeyZQYPJLOOTPBXBF-UHFFFAOYSA-N
XLogP6.20
TPSA146.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.05
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoate;hydrochloride
CID 127255383
4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanamide
CID 143819492
2-[2-methoxy-4-[1-(methylamino)ethyl]-5-nitrophenoxy]-N-methylacetamide
CID 122547579
1-(4,5-dimethoxy-2-nitrophenyl)-N-methylethanamine
CID 143593271
4-[4-[1-(1H-fluoren-9-ylmethoxycarbonylamino)ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid
CID 150411787
1-(4,5-dimethoxy-2-nitrophenyl)ethyl 5-trimethoxysilylpentanoate
CID 102027643
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethyl N-methylcarbamate
CID 168725746
1-[5-methoxy-2-nitro-4-[3-(2,3,4,5,6-pentafluorophenoxy)propoxy]phenyl]ethyl 5-trimethoxysilylpentanoate
CID 122392210
1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate
CID 166938665
4-[4-(1-aminopropyl)-2-methoxy-5-nitrophenoxy]-N-propylbutanamide
CID 145143024
2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid
CID 53419103
1-[4-(2,2-dimethylpropoxy)-5-methoxy-2-nitrophenyl]ethyl N-tert-butylcarbamate
CID 167353357

Frequently Asked Questions

What is the IUPAC name of 3-trimethoxysilylpropyl N-[1-[4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propoxy]-5-methoxy-2-nitrophenyl]ethyl]carbamate?
The IUPAC name of 3-trimethoxysilylpropyl N-[1-[4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propoxy]-5-methoxy-2-nitrophenyl]ethyl]carbamate (CID 174223337) is 3-trimethoxysilylpropyl N-[1-[4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propoxy]-5-methoxy-2-nitrophenyl]ethyl]carbamate.
What is the SMILES notation for 3-trimethoxysilylpropyl N-[1-[4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propoxy]-5-methoxy-2-nitrophenyl]ethyl]carbamate?
The canonical SMILES for 3-trimethoxysilylpropyl N-[1-[4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propoxy]-5-methoxy-2-nitrophenyl]ethyl]carbamate is COc1cc(C(C)NC(=O)OCCC[Si](OC)(OC)OC)c([N+](=O)[O-])cc1OCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C.
What is the InChIKey of 3-trimethoxysilylpropyl N-[1-[4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propoxy]-5-methoxy-2-nitrophenyl]ethyl]carbamate?
The InChIKey is ZQYPJLOOTPBXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52N2O11Si4/c1-21(27-26(29)37-16-14-18-43(33-3,34-4)35-5)22-19-24(32-2)25(20-23(22)28(30)31)36-15-13-17-41(9,10)39-42(11,12)38-40(6,7)8/h19-21H,13-18H2,1-12H3,(H,27,29).
What are the key properties of 3-trimethoxysilylpropyl N-[1-[4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propoxy]-5-methoxy-2-nitrophenyl]ethyl]carbamate?
3-trimethoxysilylpropyl N-[1-[4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propoxy]-5-methoxy-2-nitrophenyl]ethyl]carbamate has a molecular weight of 681.05 g/mol, XLogP of 6.20, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-trimethoxysilylpropyl N-[1-[4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propoxy]-5-methoxy-2-nitrophenyl]ethyl]carbamate is sourced from PubChem (CID 174223337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).