N,N'-bis[3-(4,4-dimethoxybutoxysilyl)propyl]-N,N'-bis(3-trimethoxysilylpropyl)propane-1,3-diamine

C33H78N2O12Si4 — CID 172780147

IUPACN,N'-bis[3-(4,4-dimethoxybutoxysilyl)propyl]-N,N'-bis(3-trimethoxysilylpropyl)propane-1,3-diamine
SMILESCOC(CCCO[SiH2]CCCN(CCCN(CCC[SiH2]OCCCC(OC)OC)CCC[Si](OC)(OC)OC)CCC[Si](OC)(OC)OC)OC
InChIInChI=1S/C33H78N2O12Si4/c1-36-32(37-2)18-11-26-46-48-28-14-22-34(24-16-30-50(40-5,41-6)42-7)20-13-21-35(25-17-31-51(43-8,44-9)45-10)23-15-29-49-47-27-12-19-33(38-3)39-4/h32-33H,11-31,48-49H2,1-10H3
InChIKeyODLZDFKGHILMOT-UHFFFAOYSA-N
MW807.33 g/mol
LogP3.13
Rot. Bonds40

About N,N'-bis[3-(4,4-dimethoxybutoxysilyl)propyl]-N,N'-bis(3-trimethoxysilylpropyl)propane-1,3-diamine

N,N'-bis[3-(4,4-dimethoxybutoxysilyl)propyl]-N,N'-bis(3-trimethoxysilylpropyl)propane-1,3-diamine (PubChem CID 172780147) has the molecular formula C33H78N2O12Si4 and a molecular weight of 807.33 g/mol. Its IUPAC name is N,N'-bis[3-(4,4-dimethoxybutoxysilyl)propyl]-N,N'-bis(3-trimethoxysilylpropyl)propane-1,3-diamine.

Molecular Properties

Compound NameN,N'-bis[3-(4,4-dimethoxybutoxysilyl)propyl]-N,N'-bis(3-trimethoxysilylpropyl)propane-1,3-diamine
PubChem CID172780147
Molecular FormulaC33H78N2O12Si4
Molecular Weight807.33 g/mol
Exact Mass806.46
IUPAC NameN,N'-bis[3-(4,4-dimethoxybutoxysilyl)propyl]-N,N'-bis(3-trimethoxysilylpropyl)propane-1,3-diamine
SMILESCOC(CCCO[SiH2]CCCN(CCCN(CCC[SiH2]OCCCC(OC)OC)CCC[Si](OC)(OC)OC)CCC[Si](OC)(OC)OC)OC
InChIInChI=1S/C33H78N2O12Si4/c1-36-32(37-2)18-11-26-46-48-28-14-22-34(24-16-30-50(40-5,41-6)42-7)20-13-21-35(25-17-31-51(43-8,44-9)45-10)23-15-29-49-47-27-12-19-33(38-3)39-4/h32-33H,11-31,48-49H2,1-10H3
InChIKeyODLZDFKGHILMOT-UHFFFAOYSA-N
XLogP3.13
TPSA117.24 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds40
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.33
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

N'-[3-(diethylamino)propyl]-N,N-diethyl-N'-(3-trimethoxysilylpropyl)propane-1,3-diamine
CID 140647739
N-(2-ethoxy-2-methoxyethyl)-N-(2-methoxyethyl)-3-trimethoxysilylpropan-1-amine
CID 142740325
N-(2-propoxyethyl)-3-trimethoxysilyl-N-(3-trimethoxysilylpropyl)propan-1-amine
CID 162116460
2-[6,6-dimethoxyhexyl(2-hydroxyethyl)amino]ethanol
CID 176937232
N,N-bis[2-(3-trimethoxysilylpropoxy)ethyl]propan-1-amine;N-(2-propoxyethyl)-3-trimethoxysilyl-N-(3-trimethoxysilylpropyl)propan-1-amine;N-propyl-3-trimethoxysilyl-N-(3-trimethoxysilylpropyl)propan-1-amine
CID 162116459
(E)-N-(4,4-dimethoxybutyl)-N-propylpent-3-en-1-amine
CID 134580034
N,N-bis[2-(propan-2-ylideneamino)ethyl]-3-trimethoxysilylpropan-1-amine
CID 163453659
butyl(1,4-dimethoxybutoxy)silane
CID 175052836
4-(2,2-dimethoxyethoxysilyl)butane-1-thiol
CID 154430039
3-[5-[3-[bis(3-trimethoxysilylpropyl)amino]propoxy]naphthalen-1-yl]oxy-N,N-bis(3-trimethoxysilylpropyl)propan-1-amine
CID 171816947
2-[3-[diethoxy(methoxy)silyl]propyl-(3-triethoxysilylpropyl)amino]ethanol
CID 159716952
N,N-bis(2-phenylethyl)-3-trimethoxysilylpropan-1-amine
CID 141324806

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[3-(4,4-dimethoxybutoxysilyl)propyl]-N,N'-bis(3-trimethoxysilylpropyl)propane-1,3-diamine?
The IUPAC name of N,N'-bis[3-(4,4-dimethoxybutoxysilyl)propyl]-N,N'-bis(3-trimethoxysilylpropyl)propane-1,3-diamine (CID 172780147) is N,N'-bis[3-(4,4-dimethoxybutoxysilyl)propyl]-N,N'-bis(3-trimethoxysilylpropyl)propane-1,3-diamine.
What is the SMILES notation for N,N'-bis[3-(4,4-dimethoxybutoxysilyl)propyl]-N,N'-bis(3-trimethoxysilylpropyl)propane-1,3-diamine?
The canonical SMILES for N,N'-bis[3-(4,4-dimethoxybutoxysilyl)propyl]-N,N'-bis(3-trimethoxysilylpropyl)propane-1,3-diamine is COC(CCCO[SiH2]CCCN(CCCN(CCC[SiH2]OCCCC(OC)OC)CCC[Si](OC)(OC)OC)CCC[Si](OC)(OC)OC)OC.
What is the InChIKey of N,N'-bis[3-(4,4-dimethoxybutoxysilyl)propyl]-N,N'-bis(3-trimethoxysilylpropyl)propane-1,3-diamine?
The InChIKey is ODLZDFKGHILMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H78N2O12Si4/c1-36-32(37-2)18-11-26-46-48-28-14-22-34(24-16-30-50(40-5,41-6)42-7)20-13-21-35(25-17-31-51(43-8,44-9)45-10)23-15-29-49-47-27-12-19-33(38-3)39-4/h32-33H,11-31,48-49H2,1-10H3.
What are the key properties of N,N'-bis[3-(4,4-dimethoxybutoxysilyl)propyl]-N,N'-bis(3-trimethoxysilylpropyl)propane-1,3-diamine?
N,N'-bis[3-(4,4-dimethoxybutoxysilyl)propyl]-N,N'-bis(3-trimethoxysilylpropyl)propane-1,3-diamine has a molecular weight of 807.33 g/mol, XLogP of 3.13, 40 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[3-(4,4-dimethoxybutoxysilyl)propyl]-N,N'-bis(3-trimethoxysilylpropyl)propane-1,3-diamine is sourced from PubChem (CID 172780147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).