acetonitrile;1,4-bis(2-bromoethoxy)benzene;1-[[4-[[2,5-bis(2-bromoethoxy)-4-ethylphenyl]methyl]-2,5-bis(2-bromoethoxy)phenyl]methyl]-4-[[4-[[2,5-bis(2-bromoethoxy)-4-methylphenyl]methyl]-2,5-bis(2-bromoethoxy)phenyl]methyl]-2,5-bis(2-bromoethoxy)benzene;N,N-dimethylmethanamine;1-[2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-1-ium;2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(trimethylazaniumyl)ethoxy]phenoxy]ethyl-trimethylazanium;2-[4-(2-hydroxyethoxy)phenoxy]ethanol;methane

C267H390Br12N32O36+20 — CID 158428922

IUPACacetonitrile;1,4-bis(2-bromoethoxy)benzene;1-[[4-[[2,5-bis(2-bromoethoxy)-4-ethylphenyl]methyl]-2,5-bis(2-bromoethoxy)phenyl]methyl]-4-[[4-[[2,5-bis(2-bromoethoxy)-4-methylphenyl]methyl]-2,5-bis(2-bromoethoxy)phenyl]methyl]-2,5-bis(2-bromoethoxy)benzene;N,N-dimethylmethanamine;1-[2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-1-ium;2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(trimethylazaniumyl)ethoxy]phenoxy]ethyl-trimethylazanium;2-[4-(2-hydroxyethoxy)phenoxy]ethanol;methane
SMILESBrCCOc1ccc(OCCBr)cc1.C.CC#N.CCc1cc(OCCBr)c(Cc2cc(OCCBr)c(Cc3cc(OCCBr)c(Cc4cc(OCCBr)c(Cc5cc(OCCBr)c(C)cc5OCCBr)cc4OCCBr)cc3OCCBr)cc2OCCBr)cc1OCCBr.CCc1cc(OCC[N+](C)(C)C)c(Cc2cc(OCC[N+](C)(C)C)c(Cc3cc(OCC[N+](C)(C)C)c(Cc4cc(OCC[N+](C)(C)C)c(Cc5cc(OCC[N+](C)(C)C)c(C)cc5OCC[N+](C)(C)C)cc4OCC[N+](C)(C)C)cc3OCC[N+](C)(C)C)cc2OCC[N+](C)(C)C)cc1OCC[N+](C)(C)C.CCc1cc(OCC[n+]2ccn(C)c2)c(Cc2cc(OCC[n+]3ccn(C)c3)c(Cc3cc(OCC[n+]4ccn(C)c4)c(Cc4cc(OCC[n+]5ccn(C)c5)c(Cc5cc(OCC[n+]6ccn(C)c6)c(C)cc5OCC[n+]5ccn(C)c5)cc4OCC[n+]4ccn(C)c4)cc3OCC[n+]3ccn(C)c3)cc2OCC[n+]2ccn(C)c2)cc1OCC[n+]1ccn(C)c1.CN(C)C.OCCOc1ccc(OCCO)cc1
InChIInChI=1S/C97H126N20O10.C87H156N10O10.C57H66Br10O10.C10H12Br2O2.C10H14O4.C3H9N.C2H3N.CH4/c1-13-79-59-91(121-47-37-111-27-17-101(6)71-111)81(61-90(79)120-46-36-110-26-16-100(5)70-110)56-83-63-95(125-51-41-115-31-21-105(10)75-115)85(65-94(83)124-50-40-114-30-20-104(9)74-114)58-87-67-96(126-52-42-116-32-22-106(11)76-116)86(66-97(87)127-53-43-117-33-23-107(12)77-117)57-84-64-92(122-48-38-112-28-18-102(7)72-112)82(62-93(84)123-49-39-113-29-19-103(8)73-113)55-80-60-88(118-44-34-108-24-14-98(3)68-108)78(2)54-89(80)119-45-35-109-25-15-99(4)69-109;1-33-69-59-81(101-47-37-91(12,13)14)71(61-80(69)100-46-36-90(9,10)11)56-73-63-85(105-51-41-95(24,25)26)75(65-84(73)104-50-40-94(21,22)23)58-77-67-86(106-52-42-96(27,28)29)76(66-87(77)107-53-43-97(30,31)32)57-74-64-82(102-48-38-92(15,16)17)72(62-83(74)103-49-39-93(18,19)20)55-70-60-78(98-44-34-88(3,4)5)68(2)54-79(70)99-45-35-89(6,7)8;1-3-39-29-51(71-17-7-61)41(31-50(39)70-16-6-60)26-43-33-55(75-21-11-65)45(35-54(43)74-20-10-64)28-47-37-56(76-22-12-66)46(36-57(47)77-23-13-67)27-44-34-52(72-18-8-62)42(32-53(44)73-19-9-63)25-40-30-48(68-14-4-58)38(2)24-49(40)69-15-5-59;2*11-5-7-13-9-1-2-10(4-3-9)14-8-6-12;1-4(2)3;1-2-3;/h14-33,54,59-77H,13,34-53,55-58H2,1-12H3;54,59-67H,33-53,55-58H2,1-32H3;24,29-37H,3-23,25-28H2,1-2H3;1-4H,5-8H2;1-4,11-12H,5-8H2;1-3H3;1H3;1H4/q2*+10;;;;;;
InChIKeyHBKHZVSARGSXFF-UHFFFAOYSA-N
MW5583.09 g/mol
LogP37.41
Rot. Bonds149

About acetonitrile;1,4-bis(2-bromoethoxy)benzene;1-[[4-[[2,5-bis(2-bromoethoxy)-4-ethylphenyl]methyl]-2,5-bis(2-bromoethoxy)phenyl]methyl]-4-[[4-[[2,5-bis(2-bromoethoxy)-4-methylphenyl]methyl]-2,5-bis(2-bromoethoxy)phenyl]methyl]-2,5-bis(2-bromoethoxy)benzene;N,N-dimethylmethanamine;1-[2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-1-ium;2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(trimethylazaniumyl)ethoxy]phenoxy]ethyl-trimethylazanium;2-[4-(2-hydroxyethoxy)phenoxy]ethanol;methane

acetonitrile;1,4-bis(2-bromoethoxy)benzene;1-[[4-[[2,5-bis(2-bromoethoxy)-4-ethylphenyl]methyl]-2,5-bis(2-bromoethoxy)phenyl]methyl]-4-[[4-[[2,5-bis(2-bromoethoxy)-4-methylphenyl]methyl]-2,5-bis(2-bromoethoxy)phenyl]methyl]-2,5-bis(2-bromoethoxy)benzene;N,N-dimethylmethanamine;1-[2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-1-ium;2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(trimethylazaniumyl)ethoxy]phenoxy]ethyl-trimethylazanium;2-[4-(2-hydroxyethoxy)phenoxy]ethanol;methane (PubChem CID 158428922) has the molecular formula C267H390Br12N32O36+20 and a molecular weight of 5583.09 g/mol. Its IUPAC name is acetonitrile;1,4-bis(2-bromoethoxy)benzene;1-[[4-[[2,5-bis(2-bromoethoxy)-4-ethylphenyl]methyl]-2,5-bis(2-bromoethoxy)phenyl]methyl]-4-[[4-[[2,5-bis(2-bromoethoxy)-4-methylphenyl]methyl]-2,5-bis(2-bromoethoxy)phenyl]methyl]-2,5-bis(2-bromoethoxy)benzene;N,N-dimethylmethanamine;1-[2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-1-ium;2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(trimethylazaniumyl)ethoxy]phenoxy]ethyl-trimethylazanium;2-[4-(2-hydroxyethoxy)phenoxy]ethanol;methane.

Molecular Properties

Compound Nameacetonitrile;1,4-bis(2-bromoethoxy)benzene;1-[[4-[[2,5-bis(2-bromoethoxy)-4-ethylphenyl]methyl]-2,5-bis(2-bromoethoxy)phenyl]methyl]-4-[[4-[[2,5-bis(2-bromoethoxy)-4-methylphenyl]methyl]-2,5-bis(2-bromoethoxy)phenyl]methyl]-2,5-bis(2-bromoethoxy)benzene;N,N-dimethylmethanamine;1-[2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-1-ium;2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(trimethylazaniumyl)ethoxy]phenoxy]ethyl-trimethylazanium;2-[4-(2-hydroxyethoxy)phenoxy]ethanol;methane
PubChem CID158428922
Molecular FormulaC267H390Br12N32O36+20
Molecular Weight5583.09 g/mol
Exact Mass5567.98
IUPAC Nameacetonitrile;1,4-bis(2-bromoethoxy)benzene;1-[[4-[[2,5-bis(2-bromoethoxy)-4-ethylphenyl]methyl]-2,5-bis(2-bromoethoxy)phenyl]methyl]-4-[[4-[[2,5-bis(2-bromoethoxy)-4-methylphenyl]methyl]-2,5-bis(2-bromoethoxy)phenyl]methyl]-2,5-bis(2-bromoethoxy)benzene;N,N-dimethylmethanamine;1-[2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-1-ium;2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(trimethylazaniumyl)ethoxy]phenoxy]ethyl-trimethylazanium;2-[4-(2-hydroxyethoxy)phenoxy]ethanol;methane
SMILESBrCCOc1ccc(OCCBr)cc1.C.CC#N.CCc1cc(OCCBr)c(Cc2cc(OCCBr)c(Cc3cc(OCCBr)c(Cc4cc(OCCBr)c(Cc5cc(OCCBr)c(C)cc5OCCBr)cc4OCCBr)cc3OCCBr)cc2OCCBr)cc1OCCBr.CCc1cc(OCC[N+](C)(C)C)c(Cc2cc(OCC[N+](C)(C)C)c(Cc3cc(OCC[N+](C)(C)C)c(Cc4cc(OCC[N+](C)(C)C)c(Cc5cc(OCC[N+](C)(C)C)c(C)cc5OCC[N+](C)(C)C)cc4OCC[N+](C)(C)C)cc3OCC[N+](C)(C)C)cc2OCC[N+](C)(C)C)cc1OCC[N+](C)(C)C.CCc1cc(OCC[n+]2ccn(C)c2)c(Cc2cc(OCC[n+]3ccn(C)c3)c(Cc3cc(OCC[n+]4ccn(C)c4)c(Cc4cc(OCC[n+]5ccn(C)c5)c(Cc5cc(OCC[n+]6ccn(C)c6)c(C)cc5OCC[n+]5ccn(C)c5)cc4OCC[n+]4ccn(C)c4)cc3OCC[n+]3ccn(C)c3)cc2OCC[n+]2ccn(C)c2)cc1OCC[n+]1ccn(C)c1.CN(C)C.OCCOc1ccc(OCCO)cc1
InChIInChI=1S/C97H126N20O10.C87H156N10O10.C57H66Br10O10.C10H12Br2O2.C10H14O4.C3H9N.C2H3N.CH4/c1-13-79-59-91(121-47-37-111-27-17-101(6)71-111)81(61-90(79)120-46-36-110-26-16-100(5)70-110)56-83-63-95(125-51-41-115-31-21-105(10)75-115)85(65-94(83)124-50-40-114-30-20-104(9)74-114)58-87-67-96(126-52-42-116-32-22-106(11)76-116)86(66-97(87)127-53-43-117-33-23-107(12)77-117)57-84-64-92(122-48-38-112-28-18-102(7)72-112)82(62-93(84)123-49-39-113-29-19-103(8)73-113)55-80-60-88(118-44-34-108-24-14-98(3)68-108)78(2)54-89(80)119-45-35-109-25-15-99(4)69-109;1-33-69-59-81(101-47-37-91(12,13)14)71(61-80(69)100-46-36-90(9,10)11)56-73-63-85(105-51-41-95(24,25)26)75(65-84(73)104-50-40-94(21,22)23)58-77-67-86(106-52-42-96(27,28)29)76(66-87(77)107-53-43-97(30,31)32)57-74-64-82(102-48-38-92(15,16)17)72(62-83(74)103-49-39-93(18,19)20)55-70-60-78(98-44-34-88(3,4)5)68(2)54-79(70)99-45-35-89(6,7)8;1-3-39-29-51(71-17-7-61)41(31-50(39)70-16-6-60)26-43-33-55(75-21-11-65)45(35-54(43)74-20-10-64)28-47-37-56(76-22-12-66)46(36-57(47)77-23-13-67)27-44-34-52(72-18-8-62)42(32-53(44)73-19-9-63)25-40-30-48(68-14-4-58)38(2)24-49(40)69-15-5-59;2*11-5-7-13-9-1-2-10(4-3-9)14-8-6-12;1-4(2)3;1-2-3;/h14-33,54,59-77H,13,34-53,55-58H2,1-12H3;54,59-67H,33-53,55-58H2,1-32H3;24,29-37H,3-23,25-28H2,1-2H3;1-4H,5-8H2;1-4,11-12H,5-8H2;1-3H3;1H3;1H4/q2*+10;;;;;;
InChIKeyHBKHZVSARGSXFF-UHFFFAOYSA-N
XLogP37.41
TPSA469.41 Ų
H-Bond Donors2
H-Bond Acceptors48
Rotatable Bonds149
Heavy Atoms347
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005583.09
LogP ≤ 537.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1048

Analyze acetonitrile;1,4-bis(2-bromoethoxy)benzene;1-[[4-[[2,5-bis(2-bromoethoxy)-4-ethylphenyl]methyl]-2,5-bis(2-bromoethoxy)phenyl]methyl]-4-[[4-[[2,5-bis(2-bromoethoxy)-4-methylphenyl]methyl]-2,5-bis(2-bromoethoxy)phenyl]methyl]-2,5-bis(2-bromoethoxy)benzene;N,N-dimethylmethanamine;1-[2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-1-ium;2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(trimethylazaniumyl)ethoxy]phenoxy]ethyl-trimethylazanium;2-[4-(2-hydroxyethoxy)phenoxy]ethanol;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;1,4-bis(2-bromoethoxy)benzene;1-[[4-[[2,5-bis(2-bromoethoxy)-4-ethylphenyl]methyl]-2,5-bis(2-bromoethoxy)phenyl]methyl]-4-[[4-[[2,5-bis(2-bromoethoxy)-4-methylphenyl]methyl]-2,5-bis(2-bromoethoxy)phenyl]methyl]-2,5-bis(2-bromoethoxy)benzene;N,N-dimethylmethanamine;1-[2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-1-ium;2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(trimethylazaniumyl)ethoxy]phenoxy]ethyl-trimethylazanium;2-[4-(2-hydroxyethoxy)phenoxy]ethanol;methane?
The IUPAC name of acetonitrile;1,4-bis(2-bromoethoxy)benzene;1-[[4-[[2,5-bis(2-bromoethoxy)-4-ethylphenyl]methyl]-2,5-bis(2-bromoethoxy)phenyl]methyl]-4-[[4-[[2,5-bis(2-bromoethoxy)-4-methylphenyl]methyl]-2,5-bis(2-bromoethoxy)phenyl]methyl]-2,5-bis(2-bromoethoxy)benzene;N,N-dimethylmethanamine;1-[2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-1-ium;2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(trimethylazaniumyl)ethoxy]phenoxy]ethyl-trimethylazanium;2-[4-(2-hydroxyethoxy)phenoxy]ethanol;methane (CID 158428922) is acetonitrile;1,4-bis(2-bromoethoxy)benzene;1-[[4-[[2,5-bis(2-bromoethoxy)-4-ethylphenyl]methyl]-2,5-bis(2-bromoethoxy)phenyl]methyl]-4-[[4-[[2,5-bis(2-bromoethoxy)-4-methylphenyl]methyl]-2,5-bis(2-bromoethoxy)phenyl]methyl]-2,5-bis(2-bromoethoxy)benzene;N,N-dimethylmethanamine;1-[2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-1-ium;2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(trimethylazaniumyl)ethoxy]phenoxy]ethyl-trimethylazanium;2-[4-(2-hydroxyethoxy)phenoxy]ethanol;methane.
What is the SMILES notation for acetonitrile;1,4-bis(2-bromoethoxy)benzene;1-[[4-[[2,5-bis(2-bromoethoxy)-4-ethylphenyl]methyl]-2,5-bis(2-bromoethoxy)phenyl]methyl]-4-[[4-[[2,5-bis(2-bromoethoxy)-4-methylphenyl]methyl]-2,5-bis(2-bromoethoxy)phenyl]methyl]-2,5-bis(2-bromoethoxy)benzene;N,N-dimethylmethanamine;1-[2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-1-ium;2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(trimethylazaniumyl)ethoxy]phenoxy]ethyl-trimethylazanium;2-[4-(2-hydroxyethoxy)phenoxy]ethanol;methane?
The canonical SMILES for acetonitrile;1,4-bis(2-bromoethoxy)benzene;1-[[4-[[2,5-bis(2-bromoethoxy)-4-ethylphenyl]methyl]-2,5-bis(2-bromoethoxy)phenyl]methyl]-4-[[4-[[2,5-bis(2-bromoethoxy)-4-methylphenyl]methyl]-2,5-bis(2-bromoethoxy)phenyl]methyl]-2,5-bis(2-bromoethoxy)benzene;N,N-dimethylmethanamine;1-[2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-1-ium;2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(trimethylazaniumyl)ethoxy]phenoxy]ethyl-trimethylazanium;2-[4-(2-hydroxyethoxy)phenoxy]ethanol;methane is BrCCOc1ccc(OCCBr)cc1.C.CC#N.CCc1cc(OCCBr)c(Cc2cc(OCCBr)c(Cc3cc(OCCBr)c(Cc4cc(OCCBr)c(Cc5cc(OCCBr)c(C)cc5OCCBr)cc4OCCBr)cc3OCCBr)cc2OCCBr)cc1OCCBr.CCc1cc(OCC[N+](C)(C)C)c(Cc2cc(OCC[N+](C)(C)C)c(Cc3cc(OCC[N+](C)(C)C)c(Cc4cc(OCC[N+](C)(C)C)c(Cc5cc(OCC[N+](C)(C)C)c(C)cc5OCC[N+](C)(C)C)cc4OCC[N+](C)(C)C)cc3OCC[N+](C)(C)C)cc2OCC[N+](C)(C)C)cc1OCC[N+](C)(C)C.CCc1cc(OCC[n+]2ccn(C)c2)c(Cc2cc(OCC[n+]3ccn(C)c3)c(Cc3cc(OCC[n+]4ccn(C)c4)c(Cc4cc(OCC[n+]5ccn(C)c5)c(Cc5cc(OCC[n+]6ccn(C)c6)c(C)cc5OCC[n+]5ccn(C)c5)cc4OCC[n+]4ccn(C)c4)cc3OCC[n+]3ccn(C)c3)cc2OCC[n+]2ccn(C)c2)cc1OCC[n+]1ccn(C)c1.CN(C)C.OCCOc1ccc(OCCO)cc1.
What is the InChIKey of acetonitrile;1,4-bis(2-bromoethoxy)benzene;1-[[4-[[2,5-bis(2-bromoethoxy)-4-ethylphenyl]methyl]-2,5-bis(2-bromoethoxy)phenyl]methyl]-4-[[4-[[2,5-bis(2-bromoethoxy)-4-methylphenyl]methyl]-2,5-bis(2-bromoethoxy)phenyl]methyl]-2,5-bis(2-bromoethoxy)benzene;N,N-dimethylmethanamine;1-[2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-1-ium;2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(trimethylazaniumyl)ethoxy]phenoxy]ethyl-trimethylazanium;2-[4-(2-hydroxyethoxy)phenoxy]ethanol;methane?
The InChIKey is HBKHZVSARGSXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H126N20O10.C87H156N10O10.C57H66Br10O10.C10H12Br2O2.C10H14O4.C3H9N.C2H3N.CH4/c1-13-79-59-91(121-47-37-111-27-17-101(6)71-111)81(61-90(79)120-46-36-110-26-16-100(5)70-110)56-83-63-95(125-51-41-115-31-21-105(10)75-115)85(65-94(83)124-50-40-114-30-20-104(9)74-114)58-87-67-96(126-52-42-116-32-22-106(11)76-116)86(66-97(87)127-53-43-117-33-23-107(12)77-117)57-84-64-92(122-48-38-112-28-18-102(7)72-112)82(62-93(84)123-49-39-113-29-19-103(8)73-113)55-80-60-88(118-44-34-108-24-14-98(3)68-108)78(2)54-89(80)119-45-35-109-25-15-99(4)69-109;1-33-69-59-81(101-47-37-91(12,13)14)71(61-80(69)100-46-36-90(9,10)11)56-73-63-85(105-51-41-95(24,25)26)75(65-84(73)104-50-40-94(21,22)23)58-77-67-86(106-52-42-96(27,28)29)76(66-87(77)107-53-43-97(30,31)32)57-74-64-82(102-48-38-92(15,16)17)72(62-83(74)103-49-39-93(18,19)20)55-70-60-78(98-44-34-88(3,4)5)68(2)54-79(70)99-45-35-89(6,7)8;1-3-39-29-51(71-17-7-61)41(31-50(39)70-16-6-60)26-43-33-55(75-21-11-65)45(35-54(43)74-20-10-64)28-47-37-56(76-22-12-66)46(36-57(47)77-23-13-67)27-44-34-52(72-18-8-62)42(32-53(44)73-19-9-63)25-40-30-48(68-14-4-58)38(2)24-49(40)69-15-5-59;2*11-5-7-13-9-1-2-10(4-3-9)14-8-6-12;1-4(2)3;1-2-3;/h14-33,54,59-77H,13,34-53,55-58H2,1-12H3;54,59-67H,33-53,55-58H2,1-32H3;24,29-37H,3-23,25-28H2,1-2H3;1-4H,5-8H2;1-4,11-12H,5-8H2;1-3H3;1H3;1H4/q2*+10;;;;;;.
What are the key properties of acetonitrile;1,4-bis(2-bromoethoxy)benzene;1-[[4-[[2,5-bis(2-bromoethoxy)-4-ethylphenyl]methyl]-2,5-bis(2-bromoethoxy)phenyl]methyl]-4-[[4-[[2,5-bis(2-bromoethoxy)-4-methylphenyl]methyl]-2,5-bis(2-bromoethoxy)phenyl]methyl]-2,5-bis(2-bromoethoxy)benzene;N,N-dimethylmethanamine;1-[2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-1-ium;2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(trimethylazaniumyl)ethoxy]phenoxy]ethyl-trimethylazanium;2-[4-(2-hydroxyethoxy)phenoxy]ethanol;methane?
acetonitrile;1,4-bis(2-bromoethoxy)benzene;1-[[4-[[2,5-bis(2-bromoethoxy)-4-ethylphenyl]methyl]-2,5-bis(2-bromoethoxy)phenyl]methyl]-4-[[4-[[2,5-bis(2-bromoethoxy)-4-methylphenyl]methyl]-2,5-bis(2-bromoethoxy)phenyl]methyl]-2,5-bis(2-bromoethoxy)benzene;N,N-dimethylmethanamine;1-[2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-1-ium;2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(trimethylazaniumyl)ethoxy]phenoxy]ethyl-trimethylazanium;2-[4-(2-hydroxyethoxy)phenoxy]ethanol;methane has a molecular weight of 5583.09 g/mol, XLogP of 37.41, 149 rotatable bonds, 2 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;1,4-bis(2-bromoethoxy)benzene;1-[[4-[[2,5-bis(2-bromoethoxy)-4-ethylphenyl]methyl]-2,5-bis(2-bromoethoxy)phenyl]methyl]-4-[[4-[[2,5-bis(2-bromoethoxy)-4-methylphenyl]methyl]-2,5-bis(2-bromoethoxy)phenyl]methyl]-2,5-bis(2-bromoethoxy)benzene;N,N-dimethylmethanamine;1-[2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-1-ium;2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(trimethylazaniumyl)ethoxy]phenoxy]ethyl-trimethylazanium;2-[4-(2-hydroxyethoxy)phenoxy]ethanol;methane is sourced from PubChem (CID 158428922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).