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

C158H159N25O7 — CID 155476414

IUPAC6-[3,5-bis[[3,5-bis[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl]phenoxy]methyl]phenoxy]hexan-1-amine
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
InChIInChI=1S/C158H159N25O7/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
InChIKeyHCIBKJHTYSRITB-UHFFFAOYSA-N
MW2520.18 g/mol
LogP28.00
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

6-[3,5-bis[[3,5-bis[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl]phenoxy]methyl]phenoxy]hexan-1-amine (PubChem CID 155476414) has the molecular formula C158H159N25O7 and a molecular weight of 2520.18 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.

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
PubChem CID155476414
Molecular FormulaC158H159N25O7
Molecular Weight2520.18 g/mol
Exact Mass2518.29
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
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
InChIInChI=1S/C158H159N25O7/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
InChIKeyHCIBKJHTYSRITB-UHFFFAOYSA-N
XLogP28.00
TPSA322.79 Ų
H-Bond Donors1
H-Bond Acceptors32
Rotatable Bonds73
Heavy Atoms190
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002520.18
LogP ≤ 528.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

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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?
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 (CID 155476414) 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.
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?
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 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.
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?
The InChIKey is HCIBKJHTYSRITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C158H159N25O7/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?
6-[3,5-bis[[3,5-bis[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl]phenoxy]methyl]phenoxy]hexan-1-amine has a molecular weight of 2520.18 g/mol, XLogP of 28.00, 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 is sourced from PubChem (CID 155476414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).