6-[3,5-bis[[3,5-bis[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl]phenoxy]methyl]phenoxy]hexan-1-amine;zinc

C158H159N25O7Zn8 — CID 165382399

IUPAC6-[3,5-bis[[3,5-bis[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl]phenoxy]methyl]phenoxy]hexan-1-amine;zinc
SMILESNCCCCCCOc1cc(COc2cc(COc3cc(CN(Cc4ccccn4)Cc4ccccn4)cc(CN(Cc4ccccn4)Cc4ccccn4)c3)cc(COc3cc(CN(Cc4ccccn4)Cc4ccccn4)cc(CN(Cc4ccccn4)Cc4ccccn4)c3)c2)cc(COc2cc(COc3cc(CN(Cc4ccccn4)Cc4ccccn4)cc(CN(Cc4ccccn4)Cc4ccccn4)c3)cc(COc3cc(CN(Cc4ccccn4)Cc4ccccn4)cc(CN(Cc4ccccn4)Cc4ccccn4)c3)c2)c1.[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn]
InChIInChI=1S/C158H159N25O7.8Zn/c159-53-19-1-2-36-70-184-152-86-130(116-189-157-88-132(118-185-153-78-122(92-176(100-136-37-3-20-54-160-136)101-137-38-4-21-55-161-137)71-123(79-153)93-177(102-138-39-5-22-56-162-138)103-139-40-6-23-57-163-139)76-133(89-157)119-186-154-80-124(94-178(104-140-41-7-24-58-164-140)105-141-42-8-25-59-165-141)72-125(81-154)95-179(106-142-43-9-26-60-166-142)107-143-44-10-27-61-167-143)75-131(87-152)117-190-158-90-134(120-187-155-82-126(96-180(108-144-45-11-28-62-168-144)109-145-46-12-29-63-169-145)73-127(83-155)97-181(110-146-47-13-30-64-170-146)111-147-48-14-31-65-171-147)77-135(91-158)121-188-156-84-128(98-182(112-148-49-15-32-66-172-148)113-149-50-16-33-67-173-149)74-129(85-156)99-183(114-150-51-17-34-68-174-150)115-151-52-18-35-69-175-151;;;;;;;;/h3-18,20-35,37-52,54-69,71-91H,1-2,19,36,53,70,92-121,159H2;;;;;;;;
InChIKeySUOBMDCUEPJLFA-UHFFFAOYSA-N
MW3043.30 g/mol
LogP27.98
Rot. Bonds73

About 6-[3,5-bis[[3,5-bis[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl]phenoxy]methyl]phenoxy]hexan-1-amine;zinc

6-[3,5-bis[[3,5-bis[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl]phenoxy]methyl]phenoxy]hexan-1-amine;zinc (PubChem CID 165382399) has the molecular formula C158H159N25O7Zn8 and a molecular weight of 3043.30 g/mol. Its IUPAC name is 6-[3,5-bis[[3,5-bis[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl]phenoxy]methyl]phenoxy]hexan-1-amine;zinc.

Molecular Properties

Compound Name6-[3,5-bis[[3,5-bis[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl]phenoxy]methyl]phenoxy]hexan-1-amine;zinc
PubChem CID165382399
Molecular FormulaC158H159N25O7Zn8
Molecular Weight3043.30 g/mol
Exact Mass3029.72
IUPAC Name6-[3,5-bis[[3,5-bis[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl]phenoxy]methyl]phenoxy]hexan-1-amine;zinc
SMILESNCCCCCCOc1cc(COc2cc(COc3cc(CN(Cc4ccccn4)Cc4ccccn4)cc(CN(Cc4ccccn4)Cc4ccccn4)c3)cc(COc3cc(CN(Cc4ccccn4)Cc4ccccn4)cc(CN(Cc4ccccn4)Cc4ccccn4)c3)c2)cc(COc2cc(COc3cc(CN(Cc4ccccn4)Cc4ccccn4)cc(CN(Cc4ccccn4)Cc4ccccn4)c3)cc(COc3cc(CN(Cc4ccccn4)Cc4ccccn4)cc(CN(Cc4ccccn4)Cc4ccccn4)c3)c2)c1.[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn]
InChIInChI=1S/C158H159N25O7.8Zn/c159-53-19-1-2-36-70-184-152-86-130(116-189-157-88-132(118-185-153-78-122(92-176(100-136-37-3-20-54-160-136)101-137-38-4-21-55-161-137)71-123(79-153)93-177(102-138-39-5-22-56-162-138)103-139-40-6-23-57-163-139)76-133(89-157)119-186-154-80-124(94-178(104-140-41-7-24-58-164-140)105-141-42-8-25-59-165-141)72-125(81-154)95-179(106-142-43-9-26-60-166-142)107-143-44-10-27-61-167-143)75-131(87-152)117-190-158-90-134(120-187-155-82-126(96-180(108-144-45-11-28-62-168-144)109-145-46-12-29-63-169-145)73-127(83-155)97-181(110-146-47-13-30-64-170-146)111-147-48-14-31-65-171-147)77-135(91-158)121-188-156-84-128(98-182(112-148-49-15-32-66-172-148)113-149-50-16-33-67-173-149)74-129(85-156)99-183(114-150-51-17-34-68-174-150)115-151-52-18-35-69-175-151;;;;;;;;/h3-18,20-35,37-52,54-69,71-91H,1-2,19,36,53,70,92-121,159H2;;;;;;;;
InChIKeySUOBMDCUEPJLFA-UHFFFAOYSA-N
XLogP27.98
TPSA322.79 Ų
H-Bond Donors1
H-Bond Acceptors32
Rotatable Bonds73
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003043.30
LogP ≤ 527.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze 6-[3,5-bis[[3,5-bis[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl]phenoxy]methyl]phenoxy]hexan-1-amine;zinc with MolForge

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Related Compounds

4-[3,5-bis[[pyridin-2-ylmethyl(1,3-thiazol-2-ylmethyl)amino]methyl]phenoxy]butan-1-amine
CID 167528390
ethyl 9-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-4-oxononanoate
CID 159619758
N-[[3,5-bis[[benzyl(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine
CID 101191424
4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[[2-ethenyliminobut-3-enyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]butanamide
CID 168968674
N-[6-[[[3-(4-aminobutoxy)-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide;N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide
CID 163942610
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
3-[4-(pyridin-2-ylmethoxy)phenyl]propan-1-amine
CID 117095285
8-(4-phenylmethoxyphenoxy)octan-1-amine
CID 16720538
N'-[2-[2-aminoethyl(pyridin-2-ylmethyl)amino]ethyl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 141183733
6-[[(6-amino-2-pyridinyl)methyl-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]amino]methyl]pyridin-2-amine
CID 44598597
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl]-N-[(4-phenylphenyl)methyl]carbamate
CID 162509989
N'-(2-phenylethyl)-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]ethane-1,2-diamine;dihydrochloride
CID 120871869

Frequently Asked Questions

What is the IUPAC name of 6-[3,5-bis[[3,5-bis[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl]phenoxy]methyl]phenoxy]hexan-1-amine;zinc?
The IUPAC name of 6-[3,5-bis[[3,5-bis[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl]phenoxy]methyl]phenoxy]hexan-1-amine;zinc (CID 165382399) is 6-[3,5-bis[[3,5-bis[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl]phenoxy]methyl]phenoxy]hexan-1-amine;zinc.
What is the SMILES notation for 6-[3,5-bis[[3,5-bis[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl]phenoxy]methyl]phenoxy]hexan-1-amine;zinc?
The canonical SMILES for 6-[3,5-bis[[3,5-bis[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl]phenoxy]methyl]phenoxy]hexan-1-amine;zinc is NCCCCCCOc1cc(COc2cc(COc3cc(CN(Cc4ccccn4)Cc4ccccn4)cc(CN(Cc4ccccn4)Cc4ccccn4)c3)cc(COc3cc(CN(Cc4ccccn4)Cc4ccccn4)cc(CN(Cc4ccccn4)Cc4ccccn4)c3)c2)cc(COc2cc(COc3cc(CN(Cc4ccccn4)Cc4ccccn4)cc(CN(Cc4ccccn4)Cc4ccccn4)c3)cc(COc3cc(CN(Cc4ccccn4)Cc4ccccn4)cc(CN(Cc4ccccn4)Cc4ccccn4)c3)c2)c1.[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].
What is the InChIKey of 6-[3,5-bis[[3,5-bis[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl]phenoxy]methyl]phenoxy]hexan-1-amine;zinc?
The InChIKey is SUOBMDCUEPJLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C158H159N25O7.8Zn/c159-53-19-1-2-36-70-184-152-86-130(116-189-157-88-132(118-185-153-78-122(92-176(100-136-37-3-20-54-160-136)101-137-38-4-21-55-161-137)71-123(79-153)93-177(102-138-39-5-22-56-162-138)103-139-40-6-23-57-163-139)76-133(89-157)119-186-154-80-124(94-178(104-140-41-7-24-58-164-140)105-141-42-8-25-59-165-141)72-125(81-154)95-179(106-142-43-9-26-60-166-142)107-143-44-10-27-61-167-143)75-131(87-152)117-190-158-90-134(120-187-155-82-126(96-180(108-144-45-11-28-62-168-144)109-145-46-12-29-63-169-145)73-127(83-155)97-181(110-146-47-13-30-64-170-146)111-147-48-14-31-65-171-147)77-135(91-158)121-188-156-84-128(98-182(112-148-49-15-32-66-172-148)113-149-50-16-33-67-173-149)74-129(85-156)99-183(114-150-51-17-34-68-174-150)115-151-52-18-35-69-175-151;;;;;;;;/h3-18,20-35,37-52,54-69,71-91H,1-2,19,36,53,70,92-121,159H2;;;;;;;;.
What are the key properties of 6-[3,5-bis[[3,5-bis[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl]phenoxy]methyl]phenoxy]hexan-1-amine;zinc?
6-[3,5-bis[[3,5-bis[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl]phenoxy]methyl]phenoxy]hexan-1-amine;zinc has a molecular weight of 3043.30 g/mol, XLogP of 27.98, 73 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,5-bis[[3,5-bis[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl]phenoxy]methyl]phenoxy]hexan-1-amine;zinc is sourced from PubChem (CID 165382399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).