2-N,2-N,4-N,4-N,6-N-pentakis[1,5-bis(triethoxysilyl)pentan-3-yloxymethyl]-6-N-[[1-[diethoxy(methoxymethyl)silyl]-5-triethoxysilylpentan-3-yl]oxymethyl]-1,3,5-triazine-2,4,6-triamine

C111H246N6O42Si12 — CID 58418635

IUPAC2-N,2-N,4-N,4-N,6-N-pentakis[1,5-bis(triethoxysilyl)pentan-3-yloxymethyl]-6-N-[[1-[diethoxy(methoxymethyl)silyl]-5-triethoxysilylpentan-3-yl]oxymethyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCO[Si](CCC(CC[Si](OCC)(OCC)OCC)OCN(COC(CC[Si](OCC)(OCC)OCC)CC[Si](OCC)(OCC)OCC)c1nc(N(COC(CC[Si](OCC)(OCC)OCC)CC[Si](OCC)(OCC)OCC)COC(CC[Si](OCC)(OCC)OCC)CC[Si](OCC)(OCC)OCC)nc(N(COC(CC[Si](OCC)(OCC)OCC)CC[Si](OCC)(OCC)OCC)COC(CC[Si](OCC)(OCC)OCC)CC[Si](OCC)(OCC)OCC)n1)(COC)OCC
InChIInChI=1S/C111H246N6O42Si12/c1-37-125-160(102-118-36,126-38-2)84-72-103(73-85-161(127-39-3,128-40-4)129-41-5)119-96-115(97-120-104(74-86-162(130-42-6,131-43-7)132-44-8)75-87-163(133-45-9,134-46-10)135-47-11)109-112-110(116(98-121-105(76-88-164(136-48-12,137-49-13)138-50-14)77-89-165(139-51-15,140-52-16)141-53-17)99-122-106(78-90-166(142-54-18,143-55-19)144-56-20)79-91-167(145-57-21,146-58-22)147-59-23)114-111(113-109)117(100-123-107(80-92-168(148-60-24,149-61-25)150-62-26)81-93-169(151-63-27,152-64-28)153-65-29)101-124-108(82-94-170(154-66-30,155-67-31)156-68-32)83-95-171(157-69-33,158-70-34)159-71-35/h103-108H,37-102H2,1-36H3
InChIKeyVEMHKIJISVAMSF-UHFFFAOYSA-N
MW2674.22 g/mol
LogP21.26
Rot. Bonds129

About 2-N,2-N,4-N,4-N,6-N-pentakis[1,5-bis(triethoxysilyl)pentan-3-yloxymethyl]-6-N-[[1-[diethoxy(methoxymethyl)silyl]-5-triethoxysilylpentan-3-yl]oxymethyl]-1,3,5-triazine-2,4,6-triamine

2-N,2-N,4-N,4-N,6-N-pentakis[1,5-bis(triethoxysilyl)pentan-3-yloxymethyl]-6-N-[[1-[diethoxy(methoxymethyl)silyl]-5-triethoxysilylpentan-3-yl]oxymethyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 58418635) has the molecular formula C111H246N6O42Si12 and a molecular weight of 2674.22 g/mol. Its IUPAC name is 2-N,2-N,4-N,4-N,6-N-pentakis[1,5-bis(triethoxysilyl)pentan-3-yloxymethyl]-6-N-[[1-[diethoxy(methoxymethyl)silyl]-5-triethoxysilylpentan-3-yl]oxymethyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,2-N,4-N,4-N,6-N-pentakis[1,5-bis(triethoxysilyl)pentan-3-yloxymethyl]-6-N-[[1-[diethoxy(methoxymethyl)silyl]-5-triethoxysilylpentan-3-yl]oxymethyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID58418635
Molecular FormulaC111H246N6O42Si12
Molecular Weight2674.22 g/mol
Exact Mass2671.45
IUPAC Name2-N,2-N,4-N,4-N,6-N-pentakis[1,5-bis(triethoxysilyl)pentan-3-yloxymethyl]-6-N-[[1-[diethoxy(methoxymethyl)silyl]-5-triethoxysilylpentan-3-yl]oxymethyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCO[Si](CCC(CC[Si](OCC)(OCC)OCC)OCN(COC(CC[Si](OCC)(OCC)OCC)CC[Si](OCC)(OCC)OCC)c1nc(N(COC(CC[Si](OCC)(OCC)OCC)CC[Si](OCC)(OCC)OCC)COC(CC[Si](OCC)(OCC)OCC)CC[Si](OCC)(OCC)OCC)nc(N(COC(CC[Si](OCC)(OCC)OCC)CC[Si](OCC)(OCC)OCC)COC(CC[Si](OCC)(OCC)OCC)CC[Si](OCC)(OCC)OCC)n1)(COC)OCC
InChIInChI=1S/C111H246N6O42Si12/c1-37-125-160(102-118-36,126-38-2)84-72-103(73-85-161(127-39-3,128-40-4)129-41-5)119-96-115(97-120-104(74-86-162(130-42-6,131-43-7)132-44-8)75-87-163(133-45-9,134-46-10)135-47-11)109-112-110(116(98-121-105(76-88-164(136-48-12,137-49-13)138-50-14)77-89-165(139-51-15,140-52-16)141-53-17)99-122-106(78-90-166(142-54-18,143-55-19)144-56-20)79-91-167(145-57-21,146-58-22)147-59-23)114-111(113-109)117(100-123-107(80-92-168(148-60-24,149-61-25)150-62-26)81-93-169(151-63-27,152-64-28)153-65-29)101-124-108(82-94-170(154-66-30,155-67-31)156-68-32)83-95-171(157-69-33,158-70-34)159-71-35/h103-108H,37-102H2,1-36H3
InChIKeyVEMHKIJISVAMSF-UHFFFAOYSA-N
XLogP21.26
TPSA436.05 Ų
H-Bond Donors
H-Bond Acceptors48
Rotatable Bonds129
Heavy Atoms171
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002674.22
LogP ≤ 521.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

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

Analyze 2-N,2-N,4-N,4-N,6-N-pentakis[1,5-bis(triethoxysilyl)pentan-3-yloxymethyl]-6-N-[[1-[diethoxy(methoxymethyl)silyl]-5-triethoxysilylpentan-3-yl]oxymethyl]-1,3,5-triazine-2,4,6-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N,4-N,4-N,6-N-pentakis[1,5-bis(triethoxysilyl)pentan-3-yloxymethyl]-6-N-[[1-[diethoxy(methoxymethyl)silyl]-5-triethoxysilylpentan-3-yl]oxymethyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,2-N,4-N,4-N,6-N-pentakis[1,5-bis(triethoxysilyl)pentan-3-yloxymethyl]-6-N-[[1-[diethoxy(methoxymethyl)silyl]-5-triethoxysilylpentan-3-yl]oxymethyl]-1,3,5-triazine-2,4,6-triamine (CID 58418635) is 2-N,2-N,4-N,4-N,6-N-pentakis[1,5-bis(triethoxysilyl)pentan-3-yloxymethyl]-6-N-[[1-[diethoxy(methoxymethyl)silyl]-5-triethoxysilylpentan-3-yl]oxymethyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,2-N,4-N,4-N,6-N-pentakis[1,5-bis(triethoxysilyl)pentan-3-yloxymethyl]-6-N-[[1-[diethoxy(methoxymethyl)silyl]-5-triethoxysilylpentan-3-yl]oxymethyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,2-N,4-N,4-N,6-N-pentakis[1,5-bis(triethoxysilyl)pentan-3-yloxymethyl]-6-N-[[1-[diethoxy(methoxymethyl)silyl]-5-triethoxysilylpentan-3-yl]oxymethyl]-1,3,5-triazine-2,4,6-triamine is CCO[Si](CCC(CC[Si](OCC)(OCC)OCC)OCN(COC(CC[Si](OCC)(OCC)OCC)CC[Si](OCC)(OCC)OCC)c1nc(N(COC(CC[Si](OCC)(OCC)OCC)CC[Si](OCC)(OCC)OCC)COC(CC[Si](OCC)(OCC)OCC)CC[Si](OCC)(OCC)OCC)nc(N(COC(CC[Si](OCC)(OCC)OCC)CC[Si](OCC)(OCC)OCC)COC(CC[Si](OCC)(OCC)OCC)CC[Si](OCC)(OCC)OCC)n1)(COC)OCC.
What is the InChIKey of 2-N,2-N,4-N,4-N,6-N-pentakis[1,5-bis(triethoxysilyl)pentan-3-yloxymethyl]-6-N-[[1-[diethoxy(methoxymethyl)silyl]-5-triethoxysilylpentan-3-yl]oxymethyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is VEMHKIJISVAMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H246N6O42Si12/c1-37-125-160(102-118-36,126-38-2)84-72-103(73-85-161(127-39-3,128-40-4)129-41-5)119-96-115(97-120-104(74-86-162(130-42-6,131-43-7)132-44-8)75-87-163(133-45-9,134-46-10)135-47-11)109-112-110(116(98-121-105(76-88-164(136-48-12,137-49-13)138-50-14)77-89-165(139-51-15,140-52-16)141-53-17)99-122-106(78-90-166(142-54-18,143-55-19)144-56-20)79-91-167(145-57-21,146-58-22)147-59-23)114-111(113-109)117(100-123-107(80-92-168(148-60-24,149-61-25)150-62-26)81-93-169(151-63-27,152-64-28)153-65-29)101-124-108(82-94-170(154-66-30,155-67-31)156-68-32)83-95-171(157-69-33,158-70-34)159-71-35/h103-108H,37-102H2,1-36H3.
What are the key properties of 2-N,2-N,4-N,4-N,6-N-pentakis[1,5-bis(triethoxysilyl)pentan-3-yloxymethyl]-6-N-[[1-[diethoxy(methoxymethyl)silyl]-5-triethoxysilylpentan-3-yl]oxymethyl]-1,3,5-triazine-2,4,6-triamine?
2-N,2-N,4-N,4-N,6-N-pentakis[1,5-bis(triethoxysilyl)pentan-3-yloxymethyl]-6-N-[[1-[diethoxy(methoxymethyl)silyl]-5-triethoxysilylpentan-3-yl]oxymethyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 2674.22 g/mol, XLogP of 21.26, 129 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N,4-N,4-N,6-N-pentakis[1,5-bis(triethoxysilyl)pentan-3-yloxymethyl]-6-N-[[1-[diethoxy(methoxymethyl)silyl]-5-triethoxysilylpentan-3-yl]oxymethyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 58418635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).