1-methyl-3-[11-[11,20,25,34,39-pentakis[11-(3-methylimidazol-1-ium-1-yl)undecyl]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl]undecyl]imidazol-3-ium hexachloride

C132H180Cl6N12 — CID 139255678

IUPAC1-methyl-3-[11-[11,20,25,34,39-pentakis[11-(3-methylimidazol-1-ium-1-yl)undecyl]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl]undecyl]imidazol-3-ium hexachloride
SMILESCn1cc[n+](CCCCCCCCCCCc2cc3c4cc(CCCCCCCCCCC[n+]5ccn(C)c5)cc5c6cc(CCCCCCCCCCC[n+]7ccn(C)c7)cc7c8cc(CCCCCCCCCCC[n+]9ccn(C)c9)cc9c%10cc(CCCCCCCCCCC[n+]%11ccn(C)c%11)cc%11c%12cc(CCCCCCCCCCC[n+]%13ccn(C)c%13)cc%13c(c2)c3c2c(c45)c(c67)c(c89)c(c%11%10)c2c%13%12)c1.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C132H180N12.6ClH/c1-133-73-79-139(97-133)67-55-43-31-19-7-13-25-37-49-61-103-85-109-111-87-104(62-50-38-26-14-8-20-32-44-56-68-140-80-74-134(2)98-140)89-113-115-91-106(64-52-40-28-16-10-22-34-46-58-70-142-82-76-136(4)100-142)93-117-119-95-108(66-54-42-30-18-12-24-36-48-60-72-144-84-78-138(6)102-144)96-120-118-94-107(65-53-41-29-17-11-23-35-47-59-71-143-83-77-137(5)101-143)92-116-114-90-105(63-51-39-27-15-9-21-33-45-57-69-141-81-75-135(3)99-141)88-112-110(86-103)121(109)127-128(122(111)113)130(124(115)117)132(126(119)120)131(125(116)118)129(127)123(112)114;;;;;;/h73-102H,7-72H2,1-6H3;6*1H/q+6;;;;;;/p-6
InChIKeyIOJINSSLOLERTA-UHFFFAOYSA-H
MW2147.69 g/mol
LogP14.45
Rot. Bonds72

About 1-methyl-3-[11-[11,20,25,34,39-pentakis[11-(3-methylimidazol-1-ium-1-yl)undecyl]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl]undecyl]imidazol-3-ium hexachloride

1-methyl-3-[11-[11,20,25,34,39-pentakis[11-(3-methylimidazol-1-ium-1-yl)undecyl]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl]undecyl]imidazol-3-ium hexachloride (PubChem CID 139255678) has the molecular formula C132H180Cl6N12 and a molecular weight of 2147.69 g/mol. Its IUPAC name is 1-methyl-3-[11-[11,20,25,34,39-pentakis[11-(3-methylimidazol-1-ium-1-yl)undecyl]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl]undecyl]imidazol-3-ium hexachloride.

Molecular Properties

Compound Name1-methyl-3-[11-[11,20,25,34,39-pentakis[11-(3-methylimidazol-1-ium-1-yl)undecyl]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl]undecyl]imidazol-3-ium hexachloride
PubChem CID139255678
Molecular FormulaC132H180Cl6N12
Molecular Weight2147.69 g/mol
Exact Mass2143.26
IUPAC Name1-methyl-3-[11-[11,20,25,34,39-pentakis[11-(3-methylimidazol-1-ium-1-yl)undecyl]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl]undecyl]imidazol-3-ium hexachloride
SMILESCn1cc[n+](CCCCCCCCCCCc2cc3c4cc(CCCCCCCCCCC[n+]5ccn(C)c5)cc5c6cc(CCCCCCCCCCC[n+]7ccn(C)c7)cc7c8cc(CCCCCCCCCCC[n+]9ccn(C)c9)cc9c%10cc(CCCCCCCCCCC[n+]%11ccn(C)c%11)cc%11c%12cc(CCCCCCCCCCC[n+]%13ccn(C)c%13)cc%13c(c2)c3c2c(c45)c(c67)c(c89)c(c%11%10)c2c%13%12)c1.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C132H180N12.6ClH/c1-133-73-79-139(97-133)67-55-43-31-19-7-13-25-37-49-61-103-85-109-111-87-104(62-50-38-26-14-8-20-32-44-56-68-140-80-74-134(2)98-140)89-113-115-91-106(64-52-40-28-16-10-22-34-46-58-70-142-82-76-136(4)100-142)93-117-119-95-108(66-54-42-30-18-12-24-36-48-60-72-144-84-78-138(6)102-144)96-120-118-94-107(65-53-41-29-17-11-23-35-47-59-71-143-83-77-137(5)101-143)92-116-114-90-105(63-51-39-27-15-9-21-33-45-57-69-141-81-75-135(3)99-141)88-112-110(86-103)121(109)127-128(122(111)113)130(124(115)117)132(126(119)120)131(125(116)118)129(127)123(112)114;;;;;;/h73-102H,7-72H2,1-6H3;6*1H/q+6;;;;;;/p-6
InChIKeyIOJINSSLOLERTA-UHFFFAOYSA-H
XLogP14.45
TPSA52.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds72
Heavy Atoms150
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002147.69
LogP ≤ 514.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-methyl-3-[11-[11,20,25,34,39-pentakis[11-(3-methylimidazol-1-ium-1-yl)undecyl]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl]undecyl]imidazol-3-ium hexachloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[11-[11,20,25,34,39-pentakis[11-(3-methylimidazol-1-ium-1-yl)undecyl]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl]undecyl]imidazol-3-ium hexachloride?
The IUPAC name of 1-methyl-3-[11-[11,20,25,34,39-pentakis[11-(3-methylimidazol-1-ium-1-yl)undecyl]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl]undecyl]imidazol-3-ium hexachloride (CID 139255678) is 1-methyl-3-[11-[11,20,25,34,39-pentakis[11-(3-methylimidazol-1-ium-1-yl)undecyl]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl]undecyl]imidazol-3-ium hexachloride.
What is the SMILES notation for 1-methyl-3-[11-[11,20,25,34,39-pentakis[11-(3-methylimidazol-1-ium-1-yl)undecyl]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl]undecyl]imidazol-3-ium hexachloride?
The canonical SMILES for 1-methyl-3-[11-[11,20,25,34,39-pentakis[11-(3-methylimidazol-1-ium-1-yl)undecyl]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl]undecyl]imidazol-3-ium hexachloride is Cn1cc[n+](CCCCCCCCCCCc2cc3c4cc(CCCCCCCCCCC[n+]5ccn(C)c5)cc5c6cc(CCCCCCCCCCC[n+]7ccn(C)c7)cc7c8cc(CCCCCCCCCCC[n+]9ccn(C)c9)cc9c%10cc(CCCCCCCCCCC[n+]%11ccn(C)c%11)cc%11c%12cc(CCCCCCCCCCC[n+]%13ccn(C)c%13)cc%13c(c2)c3c2c(c45)c(c67)c(c89)c(c%11%10)c2c%13%12)c1.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of 1-methyl-3-[11-[11,20,25,34,39-pentakis[11-(3-methylimidazol-1-ium-1-yl)undecyl]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl]undecyl]imidazol-3-ium hexachloride?
The InChIKey is IOJINSSLOLERTA-UHFFFAOYSA-H. The full InChI is InChI=1S/C132H180N12.6ClH/c1-133-73-79-139(97-133)67-55-43-31-19-7-13-25-37-49-61-103-85-109-111-87-104(62-50-38-26-14-8-20-32-44-56-68-140-80-74-134(2)98-140)89-113-115-91-106(64-52-40-28-16-10-22-34-46-58-70-142-82-76-136(4)100-142)93-117-119-95-108(66-54-42-30-18-12-24-36-48-60-72-144-84-78-138(6)102-144)96-120-118-94-107(65-53-41-29-17-11-23-35-47-59-71-143-83-77-137(5)101-143)92-116-114-90-105(63-51-39-27-15-9-21-33-45-57-69-141-81-75-135(3)99-141)88-112-110(86-103)121(109)127-128(122(111)113)130(124(115)117)132(126(119)120)131(125(116)118)129(127)123(112)114;;;;;;/h73-102H,7-72H2,1-6H3;6*1H/q+6;;;;;;/p-6.
What are the key properties of 1-methyl-3-[11-[11,20,25,34,39-pentakis[11-(3-methylimidazol-1-ium-1-yl)undecyl]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl]undecyl]imidazol-3-ium hexachloride?
1-methyl-3-[11-[11,20,25,34,39-pentakis[11-(3-methylimidazol-1-ium-1-yl)undecyl]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl]undecyl]imidazol-3-ium hexachloride has a molecular weight of 2147.69 g/mol, XLogP of 14.45, 72 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[11-[11,20,25,34,39-pentakis[11-(3-methylimidazol-1-ium-1-yl)undecyl]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl]undecyl]imidazol-3-ium hexachloride is sourced from PubChem (CID 139255678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).