1-[3,5-bis[3-(3-trimethoxysilylpropylsulfanyl)propanoyl]-1,3,5-triazinan-1-yl]-3-(3-trimethoxysilylpropylsulfanyl)propan-1-one

C30H63N3O12S3Si3 — CID 102278883

IUPAC1-[3,5-bis[3-(3-trimethoxysilylpropylsulfanyl)propanoyl]-1,3,5-triazinan-1-yl]-3-(3-trimethoxysilylpropylsulfanyl)propan-1-one
SMILESCO[Si](CCCSCCC(=O)N1CN(C(=O)CCSCCC[Si](OC)(OC)OC)CN(C(=O)CCSCCC[Si](OC)(OC)OC)C1)(OC)OC
InChIInChI=1S/C30H63N3O12S3Si3/c1-37-49(38-2,39-3)22-10-16-46-19-13-28(34)31-25-32(29(35)14-20-47-17-11-23-50(40-4,41-5)42-6)27-33(26-31)30(36)15-21-48-18-12-24-51(43-7,44-8)45-9/h10-27H2,1-9H3
InChIKeyPSRQZHCLYPZDGW-UHFFFAOYSA-N
MW838.30 g/mol
LogP3.53
Rot. Bonds30

About 1-[3,5-bis[3-(3-trimethoxysilylpropylsulfanyl)propanoyl]-1,3,5-triazinan-1-yl]-3-(3-trimethoxysilylpropylsulfanyl)propan-1-one

1-[3,5-bis[3-(3-trimethoxysilylpropylsulfanyl)propanoyl]-1,3,5-triazinan-1-yl]-3-(3-trimethoxysilylpropylsulfanyl)propan-1-one (PubChem CID 102278883) has the molecular formula C30H63N3O12S3Si3 and a molecular weight of 838.30 g/mol. Its IUPAC name is 1-[3,5-bis[3-(3-trimethoxysilylpropylsulfanyl)propanoyl]-1,3,5-triazinan-1-yl]-3-(3-trimethoxysilylpropylsulfanyl)propan-1-one.

Molecular Properties

Compound Name1-[3,5-bis[3-(3-trimethoxysilylpropylsulfanyl)propanoyl]-1,3,5-triazinan-1-yl]-3-(3-trimethoxysilylpropylsulfanyl)propan-1-one
PubChem CID102278883
Molecular FormulaC30H63N3O12S3Si3
Molecular Weight838.30 g/mol
Exact Mass837.29
IUPAC Name1-[3,5-bis[3-(3-trimethoxysilylpropylsulfanyl)propanoyl]-1,3,5-triazinan-1-yl]-3-(3-trimethoxysilylpropylsulfanyl)propan-1-one
SMILESCO[Si](CCCSCCC(=O)N1CN(C(=O)CCSCCC[Si](OC)(OC)OC)CN(C(=O)CCSCCC[Si](OC)(OC)OC)C1)(OC)OC
InChIInChI=1S/C30H63N3O12S3Si3/c1-37-49(38-2,39-3)22-10-16-46-19-13-28(34)31-25-32(29(35)14-20-47-17-11-23-50(40-4,41-5)42-6)27-33(26-31)30(36)15-21-48-18-12-24-51(43-7,44-8)45-9/h10-27H2,1-9H3
InChIKeyPSRQZHCLYPZDGW-UHFFFAOYSA-N
XLogP3.53
TPSA144.00 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.30
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis[3-(3-trimethoxysilylpropylsulfanyl)propanoyl]-1,3,5-triazinan-1-yl]-3-(3-trimethoxysilylpropylsulfanyl)propan-1-one?
The IUPAC name of 1-[3,5-bis[3-(3-trimethoxysilylpropylsulfanyl)propanoyl]-1,3,5-triazinan-1-yl]-3-(3-trimethoxysilylpropylsulfanyl)propan-1-one (CID 102278883) is 1-[3,5-bis[3-(3-trimethoxysilylpropylsulfanyl)propanoyl]-1,3,5-triazinan-1-yl]-3-(3-trimethoxysilylpropylsulfanyl)propan-1-one.
What is the SMILES notation for 1-[3,5-bis[3-(3-trimethoxysilylpropylsulfanyl)propanoyl]-1,3,5-triazinan-1-yl]-3-(3-trimethoxysilylpropylsulfanyl)propan-1-one?
The canonical SMILES for 1-[3,5-bis[3-(3-trimethoxysilylpropylsulfanyl)propanoyl]-1,3,5-triazinan-1-yl]-3-(3-trimethoxysilylpropylsulfanyl)propan-1-one is CO[Si](CCCSCCC(=O)N1CN(C(=O)CCSCCC[Si](OC)(OC)OC)CN(C(=O)CCSCCC[Si](OC)(OC)OC)C1)(OC)OC.
What is the InChIKey of 1-[3,5-bis[3-(3-trimethoxysilylpropylsulfanyl)propanoyl]-1,3,5-triazinan-1-yl]-3-(3-trimethoxysilylpropylsulfanyl)propan-1-one?
The InChIKey is PSRQZHCLYPZDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H63N3O12S3Si3/c1-37-49(38-2,39-3)22-10-16-46-19-13-28(34)31-25-32(29(35)14-20-47-17-11-23-50(40-4,41-5)42-6)27-33(26-31)30(36)15-21-48-18-12-24-51(43-7,44-8)45-9/h10-27H2,1-9H3.
What are the key properties of 1-[3,5-bis[3-(3-trimethoxysilylpropylsulfanyl)propanoyl]-1,3,5-triazinan-1-yl]-3-(3-trimethoxysilylpropylsulfanyl)propan-1-one?
1-[3,5-bis[3-(3-trimethoxysilylpropylsulfanyl)propanoyl]-1,3,5-triazinan-1-yl]-3-(3-trimethoxysilylpropylsulfanyl)propan-1-one has a molecular weight of 838.30 g/mol, XLogP of 3.53, 30 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis[3-(3-trimethoxysilylpropylsulfanyl)propanoyl]-1,3,5-triazinan-1-yl]-3-(3-trimethoxysilylpropylsulfanyl)propan-1-one is sourced from PubChem (CID 102278883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).