bis[[3-[[(2S,4R)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazol-1-ium-1-yl]methyl] propanedioate

C57H62Cl4N8O12+2 — CID 135273724

IUPACbis[[3-[[(2S,4R)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazol-1-ium-1-yl]methyl] propanedioate
SMILESCC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4cc[n+](COC(=O)CC(=O)OC[n+]5ccn(C[C@@]6(c7ccc(Cl)cc7Cl)OC[C@@H](COc7ccc(N8CCN(C(C)=O)CC8)cc7)O6)c5)c4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIInChI=1S/C57H62Cl4N8O12/c1-40(70)66-19-23-68(24-20-66)44-5-9-46(10-6-44)74-30-48-32-78-56(80-48,50-13-3-42(58)27-52(50)60)34-62-15-17-64(36-62)38-76-54(72)29-55(73)77-39-65-18-16-63(37-65)35-57(51-14-4-43(59)28-53(51)61)79-33-49(81-57)31-75-47-11-7-45(8-12-47)69-25-21-67(22-26-69)41(2)71/h3-18,27-28,36-37,48-49H,19-26,29-35,38-39H2,1-2H3/q+2/t48-,49-,56-,57-/m1/s1
InChIKeyGPVOTUYSXJZWOV-GWOWLIOLSA-N
MW1192.98 g/mol
LogP6.60
Rot. Bonds20

About bis[[3-[[(2S,4R)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazol-1-ium-1-yl]methyl] propanedioate

bis[[3-[[(2S,4R)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazol-1-ium-1-yl]methyl] propanedioate (PubChem CID 135273724) has the molecular formula C57H62Cl4N8O12+2 and a molecular weight of 1192.98 g/mol. Its IUPAC name is bis[[3-[[(2S,4R)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazol-1-ium-1-yl]methyl] propanedioate.

Molecular Properties

Compound Namebis[[3-[[(2S,4R)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazol-1-ium-1-yl]methyl] propanedioate
PubChem CID135273724
Molecular FormulaC57H62Cl4N8O12+2
Molecular Weight1192.98 g/mol
Exact Mass1190.32
IUPAC Namebis[[3-[[(2S,4R)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazol-1-ium-1-yl]methyl] propanedioate
SMILESCC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4cc[n+](COC(=O)CC(=O)OC[n+]5ccn(C[C@@]6(c7ccc(Cl)cc7Cl)OC[C@@H](COc7ccc(N8CCN(C(C)=O)CC8)cc7)O6)c5)c4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIInChI=1S/C57H62Cl4N8O12/c1-40(70)66-19-23-68(24-20-66)44-5-9-46(10-6-44)74-30-48-32-78-56(80-48,50-13-3-42(58)27-52(50)60)34-62-15-17-64(36-62)38-76-54(72)29-55(73)77-39-65-18-16-63(37-65)35-57(51-14-4-43(59)28-53(51)61)79-33-49(81-57)31-75-47-11-7-45(8-12-47)69-25-21-67(22-26-69)41(2)71/h3-18,27-28,36-37,48-49H,19-26,29-35,38-39H2,1-2H3/q+2/t48-,49-,56-,57-/m1/s1
InChIKeyGPVOTUYSXJZWOV-GWOWLIOLSA-N
XLogP6.60
TPSA172.70 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001192.98
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze bis[[3-[[(2S,4R)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazol-1-ium-1-yl]methyl] propanedioate with MolForge

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Related Compounds

1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;dihydrochloride
CID 70539730
1-[4-[4-[[(2S,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
CID 14990305
1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;2H-triazole
CID 66857792
4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxamide
CID 12854726
methyl 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate
CID 54407266
4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N-methylpiperazine-1-carboxamide
CID 54025055
1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;1H-imidazole
CID 66692525
4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N-ethylpiperazine-1-carboxamide
CID 12854723
[4-[[1-[[(2S,4R)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate
CID 101195713
2,2-dichloro-1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
CID 54412867
1-[4-[4-[[(2R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane
CID 139248374
1-[4-[4-[5-(4-acetylpiperazin-1-yl)-2-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenoxy]phenyl]piperazin-1-yl]ethanone
CID 97161074

Frequently Asked Questions

What is the IUPAC name of bis[[3-[[(2S,4R)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazol-1-ium-1-yl]methyl] propanedioate?
The IUPAC name of bis[[3-[[(2S,4R)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazol-1-ium-1-yl]methyl] propanedioate (CID 135273724) is bis[[3-[[(2S,4R)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazol-1-ium-1-yl]methyl] propanedioate.
What is the SMILES notation for bis[[3-[[(2S,4R)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazol-1-ium-1-yl]methyl] propanedioate?
The canonical SMILES for bis[[3-[[(2S,4R)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazol-1-ium-1-yl]methyl] propanedioate is CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4cc[n+](COC(=O)CC(=O)OC[n+]5ccn(C[C@@]6(c7ccc(Cl)cc7Cl)OC[C@@H](COc7ccc(N8CCN(C(C)=O)CC8)cc7)O6)c5)c4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1.
What is the InChIKey of bis[[3-[[(2S,4R)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazol-1-ium-1-yl]methyl] propanedioate?
The InChIKey is GPVOTUYSXJZWOV-GWOWLIOLSA-N. The full InChI is InChI=1S/C57H62Cl4N8O12/c1-40(70)66-19-23-68(24-20-66)44-5-9-46(10-6-44)74-30-48-32-78-56(80-48,50-13-3-42(58)27-52(50)60)34-62-15-17-64(36-62)38-76-54(72)29-55(73)77-39-65-18-16-63(37-65)35-57(51-14-4-43(59)28-53(51)61)79-33-49(81-57)31-75-47-11-7-45(8-12-47)69-25-21-67(22-26-69)41(2)71/h3-18,27-28,36-37,48-49H,19-26,29-35,38-39H2,1-2H3/q+2/t48-,49-,56-,57-/m1/s1.
What are the key properties of bis[[3-[[(2S,4R)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazol-1-ium-1-yl]methyl] propanedioate?
bis[[3-[[(2S,4R)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazol-1-ium-1-yl]methyl] propanedioate has a molecular weight of 1192.98 g/mol, XLogP of 6.60, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[3-[[(2S,4R)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazol-1-ium-1-yl]methyl] propanedioate is sourced from PubChem (CID 135273724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).