2-[3-benzyl-5-(1,2-diphenylpropan-2-yl)-2-octadecyl-4-(3-octyl-1H-imidazol-3-ium-2-yl)-1-[3-(3-octyl-1H-imidazol-3-ium-2-yl)-1,2-diphenylicosan-2-yl]-3-phenyltetracosyl]-3-octyl-1H-imidazol-3-ium

C135H215N6+3 — CID 91003286

IUPAC2-[3-benzyl-5-(1,2-diphenylpropan-2-yl)-2-octadecyl-4-(3-octyl-1H-imidazol-3-ium-2-yl)-1-[3-(3-octyl-1H-imidazol-3-ium-2-yl)-1,2-diphenylicosan-2-yl]-3-phenyltetracosyl]-3-octyl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCCC(C(c1[nH]cc[n+]1CCCCCCCC)C(Cc1ccccc1)(c1ccccc1)C(CCCCCCCCCCCCCCCCCC)C(c1[nH]cc[n+]1CCCCCCCC)C(Cc1ccccc1)(c1ccccc1)C(CCCCCCCCCCCCCCCCC)c1[nH]cc[n+]1CCCCCCCC)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C135H212N6/c1-8-14-20-26-32-35-38-41-44-46-49-50-53-56-59-62-86-104-125(133(7,122-98-80-71-81-99-122)116-119-92-74-68-75-93-119)128(131-137-108-114-140(131)111-90-66-30-24-18-12-5)134(123-100-82-72-83-101-123,117-120-94-76-69-77-95-120)126(105-87-63-60-57-54-51-48-45-42-39-36-33-27-21-15-9-2)129(132-138-109-115-141(132)112-91-67-31-25-19-13-6)135(124-102-84-73-85-103-124,118-121-96-78-70-79-97-121)127(130-136-107-113-139(130)110-89-65-29-23-17-11-4)106-88-64-61-58-55-52-47-43-40-37-34-28-22-16-10-3/h68-85,92-103,107-109,113-115,125-129H,8-67,86-91,104-106,110-112,116-118H2,1-7H3/p+3
InChIKeyMGMLSBMAJHQLPG-UHFFFAOYSA-Q
MW1922.25 g/mol
LogP40.02
Rot. Bonds91

About 2-[3-benzyl-5-(1,2-diphenylpropan-2-yl)-2-octadecyl-4-(3-octyl-1H-imidazol-3-ium-2-yl)-1-[3-(3-octyl-1H-imidazol-3-ium-2-yl)-1,2-diphenylicosan-2-yl]-3-phenyltetracosyl]-3-octyl-1H-imidazol-3-ium

2-[3-benzyl-5-(1,2-diphenylpropan-2-yl)-2-octadecyl-4-(3-octyl-1H-imidazol-3-ium-2-yl)-1-[3-(3-octyl-1H-imidazol-3-ium-2-yl)-1,2-diphenylicosan-2-yl]-3-phenyltetracosyl]-3-octyl-1H-imidazol-3-ium (PubChem CID 91003286) has the molecular formula C135H215N6+3 and a molecular weight of 1922.25 g/mol. Its IUPAC name is 2-[3-benzyl-5-(1,2-diphenylpropan-2-yl)-2-octadecyl-4-(3-octyl-1H-imidazol-3-ium-2-yl)-1-[3-(3-octyl-1H-imidazol-3-ium-2-yl)-1,2-diphenylicosan-2-yl]-3-phenyltetracosyl]-3-octyl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-[3-benzyl-5-(1,2-diphenylpropan-2-yl)-2-octadecyl-4-(3-octyl-1H-imidazol-3-ium-2-yl)-1-[3-(3-octyl-1H-imidazol-3-ium-2-yl)-1,2-diphenylicosan-2-yl]-3-phenyltetracosyl]-3-octyl-1H-imidazol-3-ium
PubChem CID91003286
Molecular FormulaC135H215N6+3
Molecular Weight1922.25 g/mol
Exact Mass1920.70
IUPAC Name2-[3-benzyl-5-(1,2-diphenylpropan-2-yl)-2-octadecyl-4-(3-octyl-1H-imidazol-3-ium-2-yl)-1-[3-(3-octyl-1H-imidazol-3-ium-2-yl)-1,2-diphenylicosan-2-yl]-3-phenyltetracosyl]-3-octyl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCCC(C(c1[nH]cc[n+]1CCCCCCCC)C(Cc1ccccc1)(c1ccccc1)C(CCCCCCCCCCCCCCCCCC)C(c1[nH]cc[n+]1CCCCCCCC)C(Cc1ccccc1)(c1ccccc1)C(CCCCCCCCCCCCCCCCC)c1[nH]cc[n+]1CCCCCCCC)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C135H212N6/c1-8-14-20-26-32-35-38-41-44-46-49-50-53-56-59-62-86-104-125(133(7,122-98-80-71-81-99-122)116-119-92-74-68-75-93-119)128(131-137-108-114-140(131)111-90-66-30-24-18-12-5)134(123-100-82-72-83-101-123,117-120-94-76-69-77-95-120)126(105-87-63-60-57-54-51-48-45-42-39-36-33-27-21-15-9-2)129(132-138-109-115-141(132)112-91-67-31-25-19-13-6)135(124-102-84-73-85-103-124,118-121-96-78-70-79-97-121)127(130-136-107-113-139(130)110-89-65-29-23-17-11-4)106-88-64-61-58-55-52-47-43-40-37-34-28-22-16-10-3/h68-85,92-103,107-109,113-115,125-129H,8-67,86-91,104-106,110-112,116-118H2,1-7H3/p+3
InChIKeyMGMLSBMAJHQLPG-UHFFFAOYSA-Q
XLogP40.02
TPSA59.01 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds91
Heavy Atoms141
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001922.25
LogP ≤ 540.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3-benzyl-5-(1,2-diphenylpropan-2-yl)-2-octadecyl-4-(3-octyl-1H-imidazol-3-ium-2-yl)-1-[3-(3-octyl-1H-imidazol-3-ium-2-yl)-1,2-diphenylicosan-2-yl]-3-phenyltetracosyl]-3-octyl-1H-imidazol-3-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-5-(1,2-diphenylpropan-2-yl)-2-octadecyl-4-(3-octyl-1H-imidazol-3-ium-2-yl)-1-[3-(3-octyl-1H-imidazol-3-ium-2-yl)-1,2-diphenylicosan-2-yl]-3-phenyltetracosyl]-3-octyl-1H-imidazol-3-ium?
The IUPAC name of 2-[3-benzyl-5-(1,2-diphenylpropan-2-yl)-2-octadecyl-4-(3-octyl-1H-imidazol-3-ium-2-yl)-1-[3-(3-octyl-1H-imidazol-3-ium-2-yl)-1,2-diphenylicosan-2-yl]-3-phenyltetracosyl]-3-octyl-1H-imidazol-3-ium (CID 91003286) is 2-[3-benzyl-5-(1,2-diphenylpropan-2-yl)-2-octadecyl-4-(3-octyl-1H-imidazol-3-ium-2-yl)-1-[3-(3-octyl-1H-imidazol-3-ium-2-yl)-1,2-diphenylicosan-2-yl]-3-phenyltetracosyl]-3-octyl-1H-imidazol-3-ium.
What is the SMILES notation for 2-[3-benzyl-5-(1,2-diphenylpropan-2-yl)-2-octadecyl-4-(3-octyl-1H-imidazol-3-ium-2-yl)-1-[3-(3-octyl-1H-imidazol-3-ium-2-yl)-1,2-diphenylicosan-2-yl]-3-phenyltetracosyl]-3-octyl-1H-imidazol-3-ium?
The canonical SMILES for 2-[3-benzyl-5-(1,2-diphenylpropan-2-yl)-2-octadecyl-4-(3-octyl-1H-imidazol-3-ium-2-yl)-1-[3-(3-octyl-1H-imidazol-3-ium-2-yl)-1,2-diphenylicosan-2-yl]-3-phenyltetracosyl]-3-octyl-1H-imidazol-3-ium is CCCCCCCCCCCCCCCCCCCC(C(c1[nH]cc[n+]1CCCCCCCC)C(Cc1ccccc1)(c1ccccc1)C(CCCCCCCCCCCCCCCCCC)C(c1[nH]cc[n+]1CCCCCCCC)C(Cc1ccccc1)(c1ccccc1)C(CCCCCCCCCCCCCCCCC)c1[nH]cc[n+]1CCCCCCCC)C(C)(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 2-[3-benzyl-5-(1,2-diphenylpropan-2-yl)-2-octadecyl-4-(3-octyl-1H-imidazol-3-ium-2-yl)-1-[3-(3-octyl-1H-imidazol-3-ium-2-yl)-1,2-diphenylicosan-2-yl]-3-phenyltetracosyl]-3-octyl-1H-imidazol-3-ium?
The InChIKey is MGMLSBMAJHQLPG-UHFFFAOYSA-Q. The full InChI is InChI=1S/C135H212N6/c1-8-14-20-26-32-35-38-41-44-46-49-50-53-56-59-62-86-104-125(133(7,122-98-80-71-81-99-122)116-119-92-74-68-75-93-119)128(131-137-108-114-140(131)111-90-66-30-24-18-12-5)134(123-100-82-72-83-101-123,117-120-94-76-69-77-95-120)126(105-87-63-60-57-54-51-48-45-42-39-36-33-27-21-15-9-2)129(132-138-109-115-141(132)112-91-67-31-25-19-13-6)135(124-102-84-73-85-103-124,118-121-96-78-70-79-97-121)127(130-136-107-113-139(130)110-89-65-29-23-17-11-4)106-88-64-61-58-55-52-47-43-40-37-34-28-22-16-10-3/h68-85,92-103,107-109,113-115,125-129H,8-67,86-91,104-106,110-112,116-118H2,1-7H3/p+3.
What are the key properties of 2-[3-benzyl-5-(1,2-diphenylpropan-2-yl)-2-octadecyl-4-(3-octyl-1H-imidazol-3-ium-2-yl)-1-[3-(3-octyl-1H-imidazol-3-ium-2-yl)-1,2-diphenylicosan-2-yl]-3-phenyltetracosyl]-3-octyl-1H-imidazol-3-ium?
2-[3-benzyl-5-(1,2-diphenylpropan-2-yl)-2-octadecyl-4-(3-octyl-1H-imidazol-3-ium-2-yl)-1-[3-(3-octyl-1H-imidazol-3-ium-2-yl)-1,2-diphenylicosan-2-yl]-3-phenyltetracosyl]-3-octyl-1H-imidazol-3-ium has a molecular weight of 1922.25 g/mol, XLogP of 40.02, 91 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-5-(1,2-diphenylpropan-2-yl)-2-octadecyl-4-(3-octyl-1H-imidazol-3-ium-2-yl)-1-[3-(3-octyl-1H-imidazol-3-ium-2-yl)-1,2-diphenylicosan-2-yl]-3-phenyltetracosyl]-3-octyl-1H-imidazol-3-ium is sourced from PubChem (CID 91003286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).