bis(1-octyl-N-[6-[(1-octylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide);bis(3,5,8,10,13,15,18,20,23,25,28,30,31,33,35,37,41,43,45,47,49,51,53,55-tetracosazanonadecacyclo[25.3.3.36,7.311,12.316,17.321,22.22,31.226,33.13,30.15,8.110,13.115,18.120,23.125,28.135,41.137,55.143,45.147,49.151,53]hexacontane-34,36,38,39,40,42,44,46,48,50,52,54-dodecone);tetrabromide;dodecahydrate

C140H208Br4N56O40 — CID 139182130

IUPACbis(1-octyl-N-[6-[(1-octylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide);bis(3,5,8,10,13,15,18,20,23,25,28,30,31,33,35,37,41,43,45,47,49,51,53,55-tetracosazanonadecacyclo[25.3.3.36,7.311,12.316,17.321,22.22,31.226,33.13,30.15,8.110,13.115,18.120,23.125,28.135,41.137,55.143,45.147,49.151,53]hexacontane-34,36,38,39,40,42,44,46,48,50,52,54-dodecone);tetrabromide;dodecahydrate
SMILESCCCCCCCC[n+]1ccc(C(=O)NCCCCCCNC(=O)c2cc[n+](CCCCCCCC)cc2)cc1.CCCCCCCC[n+]1ccc(C(=O)NCCCCCCNC(=O)c2cc[n+](CCCCCCCC)cc2)cc1.O.O.O.O.O.O.O.O.O.O.O.O.O=C1N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN1C1C2N2CN%13C(=O)N(CN%14C(=O)N(CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN1C2=O)C%12C%11%17)C%10C9%16)C8C7%15)C6C5%14)C4C3%13.O=C1N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN1C1C2N2CN%13C(=O)N(CN%14C(=O)N(CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN1C2=O)C%12C%11%17)C%10C9%16)C8C7%15)C6C5%14)C4C3%13.[Br-].[Br-].[Br-].[Br-]
InChIInChI=1S/2C36H36N24O12.2C34H54N4O2.4BrH.12H2O/c2*61-25-37-1-38-14-16-42(26(38)62)4-46-18-20-50(30(46)66)8-54-22-24-58(34(54)70)11-57-23-21-53(33(57)69)7-49-19-17-45(29(49)65)3-41(25)15-13(37)39-2-40(14)28(64)44(16)6-48(18)32(68)52(20)10-56(22)36(72)60(24)12-59(23)35(71)55(21)9-51(19)31(67)47(17)5-43(15)27(39)63;2*1-3-5-7-9-13-17-25-37-27-19-31(20-28-37)33(39)35-23-15-11-12-16-24-36-34(40)32-21-29-38(30-22-32)26-18-14-10-8-6-4-2;;;;;;;;;;;;;;;;/h2*13-24H,1-12H2;2*19-22,27-30H,3-18,23-26H2,1-2H3;4*1H;12*1H2
InChIKeyBRYRMEKLXFRALV-UHFFFAOYSA-N
MW3635.17 g/mol
LogP-19.80
Rot. Bonds46

About bis(1-octyl-N-[6-[(1-octylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide);bis(3,5,8,10,13,15,18,20,23,25,28,30,31,33,35,37,41,43,45,47,49,51,53,55-tetracosazanonadecacyclo[25.3.3.36,7.311,12.316,17.321,22.22,31.226,33.13,30.15,8.110,13.115,18.120,23.125,28.135,41.137,55.143,45.147,49.151,53]hexacontane-34,36,38,39,40,42,44,46,48,50,52,54-dodecone);tetrabromide;dodecahydrate

bis(1-octyl-N-[6-[(1-octylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide);bis(3,5,8,10,13,15,18,20,23,25,28,30,31,33,35,37,41,43,45,47,49,51,53,55-tetracosazanonadecacyclo[25.3.3.36,7.311,12.316,17.321,22.22,31.226,33.13,30.15,8.110,13.115,18.120,23.125,28.135,41.137,55.143,45.147,49.151,53]hexacontane-34,36,38,39,40,42,44,46,48,50,52,54-dodecone);tetrabromide;dodecahydrate (PubChem CID 139182130) has the molecular formula C140H208Br4N56O40 and a molecular weight of 3635.17 g/mol. Its IUPAC name is bis(1-octyl-N-[6-[(1-octylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide);bis(3,5,8,10,13,15,18,20,23,25,28,30,31,33,35,37,41,43,45,47,49,51,53,55-tetracosazanonadecacyclo[25.3.3.36,7.311,12.316,17.321,22.22,31.226,33.13,30.15,8.110,13.115,18.120,23.125,28.135,41.137,55.143,45.147,49.151,53]hexacontane-34,36,38,39,40,42,44,46,48,50,52,54-dodecone);tetrabromide;dodecahydrate.

Molecular Properties

Compound Namebis(1-octyl-N-[6-[(1-octylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide);bis(3,5,8,10,13,15,18,20,23,25,28,30,31,33,35,37,41,43,45,47,49,51,53,55-tetracosazanonadecacyclo[25.3.3.36,7.311,12.316,17.321,22.22,31.226,33.13,30.15,8.110,13.115,18.120,23.125,28.135,41.137,55.143,45.147,49.151,53]hexacontane-34,36,38,39,40,42,44,46,48,50,52,54-dodecone);tetrabromide;dodecahydrate
PubChem CID139182130
Molecular FormulaC140H208Br4N56O40
Molecular Weight3635.17 g/mol
Exact Mass3629.27
IUPAC Namebis(1-octyl-N-[6-[(1-octylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide);bis(3,5,8,10,13,15,18,20,23,25,28,30,31,33,35,37,41,43,45,47,49,51,53,55-tetracosazanonadecacyclo[25.3.3.36,7.311,12.316,17.321,22.22,31.226,33.13,30.15,8.110,13.115,18.120,23.125,28.135,41.137,55.143,45.147,49.151,53]hexacontane-34,36,38,39,40,42,44,46,48,50,52,54-dodecone);tetrabromide;dodecahydrate
SMILESCCCCCCCC[n+]1ccc(C(=O)NCCCCCCNC(=O)c2cc[n+](CCCCCCCC)cc2)cc1.CCCCCCCC[n+]1ccc(C(=O)NCCCCCCNC(=O)c2cc[n+](CCCCCCCC)cc2)cc1.O.O.O.O.O.O.O.O.O.O.O.O.O=C1N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN1C1C2N2CN%13C(=O)N(CN%14C(=O)N(CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN1C2=O)C%12C%11%17)C%10C9%16)C8C7%15)C6C5%14)C4C3%13.O=C1N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN1C1C2N2CN%13C(=O)N(CN%14C(=O)N(CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN1C2=O)C%12C%11%17)C%10C9%16)C8C7%15)C6C5%14)C4C3%13.[Br-].[Br-].[Br-].[Br-]
InChIInChI=1S/2C36H36N24O12.2C34H54N4O2.4BrH.12H2O/c2*61-25-37-1-38-14-16-42(26(38)62)4-46-18-20-50(30(46)66)8-54-22-24-58(34(54)70)11-57-23-21-53(33(57)69)7-49-19-17-45(29(49)65)3-41(25)15-13(37)39-2-40(14)28(64)44(16)6-48(18)32(68)52(20)10-56(22)36(72)60(24)12-59(23)35(71)55(21)9-51(19)31(67)47(17)5-43(15)27(39)63;2*1-3-5-7-9-13-17-25-37-27-19-31(20-28-37)33(39)35-23-15-11-12-16-24-36-34(40)32-21-29-38(30-22-32)26-18-14-10-8-6-4-2;;;;;;;;;;;;;;;;/h2*13-24H,1-12H2;2*19-22,27-30H,3-18,23-26H2,1-2H3;4*1H;12*1H2
InChIKeyBRYRMEKLXFRALV-UHFFFAOYSA-N
XLogP-19.80
TPSA1075.12 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds46
Heavy Atoms240
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003635.17
LogP ≤ 5-19.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Analyze bis(1-octyl-N-[6-[(1-octylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide);bis(3,5,8,10,13,15,18,20,23,25,28,30,31,33,35,37,41,43,45,47,49,51,53,55-tetracosazanonadecacyclo[25.3.3.36,7.311,12.316,17.321,22.22,31.226,33.13,30.15,8.110,13.115,18.120,23.125,28.135,41.137,55.143,45.147,49.151,53]hexacontane-34,36,38,39,40,42,44,46,48,50,52,54-dodecone);tetrabromide;dodecahydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide
CID 11467950
4-[4-(tetradecylcarbamoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 102130264
4-[4-(hexadecylcarbamoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 102130265
N-dodecyl-1-methylpyridin-1-ium-4-carboxamide;hydrobromide
CID 126959756
1-octyl-N-[4-[(1-octylpyridin-1-ium-4-carbonyl)amino]phenyl]pyridin-1-ium-4-carboxamide dibromide
CID 11297013
N-decyl-4-hydroxybenzamide
CID 15277871
CID 131885807
CID 131885807
N-octadecyl-4-[3-[4-(octadecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide
CID 87119815
N-dodecyl-4-[3-[4-(dodecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide
CID 66710204
3,5,8,10,13,15,18,20,23,25,28,30,33,35,38,40,41,43,45,47,51,53,55,57,59,61,63,65,67,69,71,73-dotriacontazapentacosacyclo[35.3.3.36,7.311,12.316,17.321,22.326,27.331,32.22,41.236,43.13,40.15,8.110,13.115,18.120,23.125,28.130,33.135,38.145,51.147,73.153,55.157,59.161,63.165,67.169,71]octacontane-44,46,48,49,50,52,54,56,58,60,62,64,66,68,70,72-hexadecone;4-pyridin-4-yl-1-[6-(4-pyridin-4-ylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium;dibromide
CID 53343424
4-tert-butyl-N-nonylbenzamide
CID 4642451
N-hexylpyridine-4-carboxamide
CID 3423732

Frequently Asked Questions

What is the IUPAC name of bis(1-octyl-N-[6-[(1-octylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide);bis(3,5,8,10,13,15,18,20,23,25,28,30,31,33,35,37,41,43,45,47,49,51,53,55-tetracosazanonadecacyclo[25.3.3.36,7.311,12.316,17.321,22.22,31.226,33.13,30.15,8.110,13.115,18.120,23.125,28.135,41.137,55.143,45.147,49.151,53]hexacontane-34,36,38,39,40,42,44,46,48,50,52,54-dodecone);tetrabromide;dodecahydrate?
The IUPAC name of bis(1-octyl-N-[6-[(1-octylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide);bis(3,5,8,10,13,15,18,20,23,25,28,30,31,33,35,37,41,43,45,47,49,51,53,55-tetracosazanonadecacyclo[25.3.3.36,7.311,12.316,17.321,22.22,31.226,33.13,30.15,8.110,13.115,18.120,23.125,28.135,41.137,55.143,45.147,49.151,53]hexacontane-34,36,38,39,40,42,44,46,48,50,52,54-dodecone);tetrabromide;dodecahydrate (CID 139182130) is bis(1-octyl-N-[6-[(1-octylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide);bis(3,5,8,10,13,15,18,20,23,25,28,30,31,33,35,37,41,43,45,47,49,51,53,55-tetracosazanonadecacyclo[25.3.3.36,7.311,12.316,17.321,22.22,31.226,33.13,30.15,8.110,13.115,18.120,23.125,28.135,41.137,55.143,45.147,49.151,53]hexacontane-34,36,38,39,40,42,44,46,48,50,52,54-dodecone);tetrabromide;dodecahydrate.
What is the SMILES notation for bis(1-octyl-N-[6-[(1-octylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide);bis(3,5,8,10,13,15,18,20,23,25,28,30,31,33,35,37,41,43,45,47,49,51,53,55-tetracosazanonadecacyclo[25.3.3.36,7.311,12.316,17.321,22.22,31.226,33.13,30.15,8.110,13.115,18.120,23.125,28.135,41.137,55.143,45.147,49.151,53]hexacontane-34,36,38,39,40,42,44,46,48,50,52,54-dodecone);tetrabromide;dodecahydrate?
The canonical SMILES for bis(1-octyl-N-[6-[(1-octylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide);bis(3,5,8,10,13,15,18,20,23,25,28,30,31,33,35,37,41,43,45,47,49,51,53,55-tetracosazanonadecacyclo[25.3.3.36,7.311,12.316,17.321,22.22,31.226,33.13,30.15,8.110,13.115,18.120,23.125,28.135,41.137,55.143,45.147,49.151,53]hexacontane-34,36,38,39,40,42,44,46,48,50,52,54-dodecone);tetrabromide;dodecahydrate is CCCCCCCC[n+]1ccc(C(=O)NCCCCCCNC(=O)c2cc[n+](CCCCCCCC)cc2)cc1.CCCCCCCC[n+]1ccc(C(=O)NCCCCCCNC(=O)c2cc[n+](CCCCCCCC)cc2)cc1.O.O.O.O.O.O.O.O.O.O.O.O.O=C1N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN1C1C2N2CN%13C(=O)N(CN%14C(=O)N(CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN1C2=O)C%12C%11%17)C%10C9%16)C8C7%15)C6C5%14)C4C3%13.O=C1N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN1C1C2N2CN%13C(=O)N(CN%14C(=O)N(CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN1C2=O)C%12C%11%17)C%10C9%16)C8C7%15)C6C5%14)C4C3%13.[Br-].[Br-].[Br-].[Br-].
What is the InChIKey of bis(1-octyl-N-[6-[(1-octylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide);bis(3,5,8,10,13,15,18,20,23,25,28,30,31,33,35,37,41,43,45,47,49,51,53,55-tetracosazanonadecacyclo[25.3.3.36,7.311,12.316,17.321,22.22,31.226,33.13,30.15,8.110,13.115,18.120,23.125,28.135,41.137,55.143,45.147,49.151,53]hexacontane-34,36,38,39,40,42,44,46,48,50,52,54-dodecone);tetrabromide;dodecahydrate?
The InChIKey is BRYRMEKLXFRALV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C36H36N24O12.2C34H54N4O2.4BrH.12H2O/c2*61-25-37-1-38-14-16-42(26(38)62)4-46-18-20-50(30(46)66)8-54-22-24-58(34(54)70)11-57-23-21-53(33(57)69)7-49-19-17-45(29(49)65)3-41(25)15-13(37)39-2-40(14)28(64)44(16)6-48(18)32(68)52(20)10-56(22)36(72)60(24)12-59(23)35(71)55(21)9-51(19)31(67)47(17)5-43(15)27(39)63;2*1-3-5-7-9-13-17-25-37-27-19-31(20-28-37)33(39)35-23-15-11-12-16-24-36-34(40)32-21-29-38(30-22-32)26-18-14-10-8-6-4-2;;;;;;;;;;;;;;;;/h2*13-24H,1-12H2;2*19-22,27-30H,3-18,23-26H2,1-2H3;4*1H;12*1H2.
What are the key properties of bis(1-octyl-N-[6-[(1-octylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide);bis(3,5,8,10,13,15,18,20,23,25,28,30,31,33,35,37,41,43,45,47,49,51,53,55-tetracosazanonadecacyclo[25.3.3.36,7.311,12.316,17.321,22.22,31.226,33.13,30.15,8.110,13.115,18.120,23.125,28.135,41.137,55.143,45.147,49.151,53]hexacontane-34,36,38,39,40,42,44,46,48,50,52,54-dodecone);tetrabromide;dodecahydrate?
bis(1-octyl-N-[6-[(1-octylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide);bis(3,5,8,10,13,15,18,20,23,25,28,30,31,33,35,37,41,43,45,47,49,51,53,55-tetracosazanonadecacyclo[25.3.3.36,7.311,12.316,17.321,22.22,31.226,33.13,30.15,8.110,13.115,18.120,23.125,28.135,41.137,55.143,45.147,49.151,53]hexacontane-34,36,38,39,40,42,44,46,48,50,52,54-dodecone);tetrabromide;dodecahydrate has a molecular weight of 3635.17 g/mol, XLogP of -19.80, 46 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-octyl-N-[6-[(1-octylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide);bis(3,5,8,10,13,15,18,20,23,25,28,30,31,33,35,37,41,43,45,47,49,51,53,55-tetracosazanonadecacyclo[25.3.3.36,7.311,12.316,17.321,22.22,31.226,33.13,30.15,8.110,13.115,18.120,23.125,28.135,41.137,55.143,45.147,49.151,53]hexacontane-34,36,38,39,40,42,44,46,48,50,52,54-dodecone);tetrabromide;dodecahydrate is sourced from PubChem (CID 139182130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).