methyl-tris[(3,4,5-trioctadecoxyphenyl)methyl]azanium

C184H348NO9+ — CID 102527795

IUPACmethyl-tris[(3,4,5-trioctadecoxyphenyl)methyl]azanium
SMILESCCCCCCCCCCCCCCCCCCOc1cc(C[N+](C)(Cc2cc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c2)Cc2cc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c2)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C184H348NO9/c1-11-20-29-38-47-56-65-74-83-92-101-110-119-128-137-146-155-186-176-164-173(165-177(187-156-147-138-129-120-111-102-93-84-75-66-57-48-39-30-21-12-2)182(176)192-161-152-143-134-125-116-107-98-89-80-71-62-53-44-35-26-17-7)170-185(10,171-174-166-178(188-157-148-139-130-121-112-103-94-85-76-67-58-49-40-31-22-13-3)183(193-162-153-144-135-126-117-108-99-90-81-72-63-54-45-36-27-18-8)179(167-174)189-158-149-140-131-122-113-104-95-86-77-68-59-50-41-32-23-14-4)172-175-168-180(190-159-150-141-132-123-114-105-96-87-78-69-60-51-42-33-24-15-5)184(194-163-154-145-136-127-118-109-100-91-82-73-64-55-46-37-28-19-9)181(169-175)191-160-151-142-133-124-115-106-97-88-79-70-61-52-43-34-25-16-6/h164-169H,11-163,170-172H2,1-10H3/q+1
InChIKeyXSYHXOCHXPCIJP-UHFFFAOYSA-N
MW2718.81 g/mol
LogP64.80
Rot. Bonds168

About methyl-tris[(3,4,5-trioctadecoxyphenyl)methyl]azanium

methyl-tris[(3,4,5-trioctadecoxyphenyl)methyl]azanium (PubChem CID 102527795) has the molecular formula C184H348NO9+ and a molecular weight of 2718.81 g/mol. Its IUPAC name is methyl-tris[(3,4,5-trioctadecoxyphenyl)methyl]azanium.

Molecular Properties

Compound Namemethyl-tris[(3,4,5-trioctadecoxyphenyl)methyl]azanium
PubChem CID102527795
Molecular FormulaC184H348NO9+
Molecular Weight2718.81 g/mol
Exact Mass2716.68
IUPAC Namemethyl-tris[(3,4,5-trioctadecoxyphenyl)methyl]azanium
SMILESCCCCCCCCCCCCCCCCCCOc1cc(C[N+](C)(Cc2cc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c2)Cc2cc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c2)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C184H348NO9/c1-11-20-29-38-47-56-65-74-83-92-101-110-119-128-137-146-155-186-176-164-173(165-177(187-156-147-138-129-120-111-102-93-84-75-66-57-48-39-30-21-12-2)182(176)192-161-152-143-134-125-116-107-98-89-80-71-62-53-44-35-26-17-7)170-185(10,171-174-166-178(188-157-148-139-130-121-112-103-94-85-76-67-58-49-40-31-22-13-3)183(193-162-153-144-135-126-117-108-99-90-81-72-63-54-45-36-27-18-8)179(167-174)189-158-149-140-131-122-113-104-95-86-77-68-59-50-41-32-23-14-4)172-175-168-180(190-159-150-141-132-123-114-105-96-87-78-69-60-51-42-33-24-15-5)184(194-163-154-145-136-127-118-109-100-91-82-73-64-55-46-37-28-19-9)181(169-175)191-160-151-142-133-124-115-106-97-88-79-70-61-52-43-34-25-16-6/h164-169H,11-163,170-172H2,1-10H3/q+1
InChIKeyXSYHXOCHXPCIJP-UHFFFAOYSA-N
XLogP64.80
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds168
Heavy Atoms194
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002718.81
LogP ≤ 564.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

diethyl-methyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium
CID 102579842
tripropyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium
CID 102393754
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
5-butyl-1,2,3-tris-decoxybenzene
CID 91220912
1,2,3-tridodecoxy-5-propylbenzene
CID 91343460
1,2,3-tri(icosoxy)-5-propylbenzene
CID 91304070
(3,4,5-trioctadecoxyphenyl)methanamine
CID 86674041
5-(chloromethyl)-1,2,3-tridodecoxybenzene
CID 66959757
tris(prop-2-enyl)-[(3,4,5-tridodecoxyphenyl)methyl]azanium
CID 88898595
5-methyl-1,2,3-tri(undecoxy)benzene
CID 91267120
5-(bromomethyl)-1-methyl-2,3-dioctadecoxybenzene
CID 68925846
(4-heptoxy-3,5-dimethoxyphenyl)methanol
CID 43516772

Frequently Asked Questions

What is the IUPAC name of methyl-tris[(3,4,5-trioctadecoxyphenyl)methyl]azanium?
The IUPAC name of methyl-tris[(3,4,5-trioctadecoxyphenyl)methyl]azanium (CID 102527795) is methyl-tris[(3,4,5-trioctadecoxyphenyl)methyl]azanium.
What is the SMILES notation for methyl-tris[(3,4,5-trioctadecoxyphenyl)methyl]azanium?
The canonical SMILES for methyl-tris[(3,4,5-trioctadecoxyphenyl)methyl]azanium is CCCCCCCCCCCCCCCCCCOc1cc(C[N+](C)(Cc2cc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c2)Cc2cc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c2)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of methyl-tris[(3,4,5-trioctadecoxyphenyl)methyl]azanium?
The InChIKey is XSYHXOCHXPCIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C184H348NO9/c1-11-20-29-38-47-56-65-74-83-92-101-110-119-128-137-146-155-186-176-164-173(165-177(187-156-147-138-129-120-111-102-93-84-75-66-57-48-39-30-21-12-2)182(176)192-161-152-143-134-125-116-107-98-89-80-71-62-53-44-35-26-17-7)170-185(10,171-174-166-178(188-157-148-139-130-121-112-103-94-85-76-67-58-49-40-31-22-13-3)183(193-162-153-144-135-126-117-108-99-90-81-72-63-54-45-36-27-18-8)179(167-174)189-158-149-140-131-122-113-104-95-86-77-68-59-50-41-32-23-14-4)172-175-168-180(190-159-150-141-132-123-114-105-96-87-78-69-60-51-42-33-24-15-5)184(194-163-154-145-136-127-118-109-100-91-82-73-64-55-46-37-28-19-9)181(169-175)191-160-151-142-133-124-115-106-97-88-79-70-61-52-43-34-25-16-6/h164-169H,11-163,170-172H2,1-10H3/q+1.
What are the key properties of methyl-tris[(3,4,5-trioctadecoxyphenyl)methyl]azanium?
methyl-tris[(3,4,5-trioctadecoxyphenyl)methyl]azanium has a molecular weight of 2718.81 g/mol, XLogP of 64.80, 168 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-tris[(3,4,5-trioctadecoxyphenyl)methyl]azanium is sourced from PubChem (CID 102527795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).