4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide;2-[4-[[1-[3-[3-[2-[2-[3-[3-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[[1-[2-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-4-yl]diazenyl]-N,N-dimethylaniline;2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide

C188H218N40O12S8+10 — CID 157081063

IUPAC4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide;2-[4-[[1-[3-[3-[2-[2-[3-[3-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[[1-[2-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-4-yl]diazenyl]-N,N-dimethylaniline;2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
SMILESCN(C)c1ccc(/N=N/c2cc[n+](CCSSCC[n+]3ccc(/N=N/c4ccc(N(C)C)cc4)c4ccccc43)c3ccccc23)cc1.CN1CCCc2cc(/N=N/c3cc[n+](CC(=O)NCCSSCCNC(=O)C[n+]4ccc(/N=N/c5ccc6c(c5)CCCN6C)c5ccccc54)c4ccccc34)ccc21.O=C(CCC[n+]1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)c2ccccc21)NCCSSCCNC(=O)CCC[n+]1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)c2ccccc21.OCCN(CCO)c1ccc(/N=N/c2cc[n+](CCC[n+]3ccn(CCSSCCn4cc[n+](CCC[n+]5ccc(/N=N/c6ccc(N(CCO)CCO)cc6)c6ccccc65)c4)c3)c3ccccc23)cc1
InChIInChI=1S/C54H66N12O4S2.C50H60N10O6S2.C46H48N10O2S2.C38H40N8S2/c67-37-31-63(32-38-68)47-15-11-45(12-16-47)55-57-51-19-25-65(53-9-3-1-7-49(51)53)23-5-21-59-27-29-61(43-59)35-41-71-72-42-36-62-30-28-60(44-62)22-6-24-66-26-20-52(50-8-2-4-10-54(50)66)58-56-46-13-17-48(18-14-46)64(33-39-69)34-40-70;61-33-29-57(30-34-62)41-17-13-39(14-18-41)53-55-45-21-27-59(47-9-3-1-7-43(45)47)25-5-11-49(65)51-23-37-67-68-38-24-52-50(66)12-6-26-60-28-22-46(44-8-2-4-10-48(44)60)56-54-40-15-19-42(20-16-40)58(31-35-63)32-36-64;1-53-23-7-9-33-29-35(15-17-41(33)53)49-51-39-19-25-55(43-13-5-3-11-37(39)43)31-45(57)47-21-27-59-60-28-22-48-46(58)32-56-26-20-40(38-12-4-6-14-44(38)56)52-50-36-16-18-42-34(30-36)10-8-24-54(42)2;1-43(2)31-17-13-29(14-18-31)39-41-35-21-23-45(37-11-7-5-9-33(35)37)25-27-47-48-28-26-46-24-22-36(34-10-6-8-12-38(34)46)42-40-30-15-19-32(20-16-30)44(3)4/h1-4,7-20,25-30,43-44,67-70H,5-6,21-24,31-42H2;1-4,7-10,13-22,27-28,61-64H,5-6,11-12,23-26,29-38H2;3-6,11-20,25-26,29-30H,7-10,21-24,27-28,31-32H2,1-2H3;5-24H,25-28H2,1-4H3/q+4;;;+2/p+4
InChIKeyADNWJCIOLPZEAY-UHFFFAOYSA-R
MW3486.62 g/mol
LogP32.37
Rot. Bonds86

About 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide;2-[4-[[1-[3-[3-[2-[2-[3-[3-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[[1-[2-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-4-yl]diazenyl]-N,N-dimethylaniline;2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide

4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide;2-[4-[[1-[3-[3-[2-[2-[3-[3-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[[1-[2-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-4-yl]diazenyl]-N,N-dimethylaniline;2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide (PubChem CID 157081063) has the molecular formula C188H218N40O12S8+10 and a molecular weight of 3486.62 g/mol. Its IUPAC name is 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide;2-[4-[[1-[3-[3-[2-[2-[3-[3-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[[1-[2-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-4-yl]diazenyl]-N,N-dimethylaniline;2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide;2-[4-[[1-[3-[3-[2-[2-[3-[3-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[[1-[2-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-4-yl]diazenyl]-N,N-dimethylaniline;2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
PubChem CID157081063
Molecular FormulaC188H218N40O12S8+10
Molecular Weight3486.62 g/mol
Exact Mass3483.54
IUPAC Name4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide;2-[4-[[1-[3-[3-[2-[2-[3-[3-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[[1-[2-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-4-yl]diazenyl]-N,N-dimethylaniline;2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
SMILESCN(C)c1ccc(/N=N/c2cc[n+](CCSSCC[n+]3ccc(/N=N/c4ccc(N(C)C)cc4)c4ccccc43)c3ccccc23)cc1.CN1CCCc2cc(/N=N/c3cc[n+](CC(=O)NCCSSCCNC(=O)C[n+]4ccc(/N=N/c5ccc6c(c5)CCCN6C)c5ccccc54)c4ccccc34)ccc21.O=C(CCC[n+]1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)c2ccccc21)NCCSSCCNC(=O)CCC[n+]1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)c2ccccc21.OCCN(CCO)c1ccc(/N=N/c2cc[n+](CCC[n+]3ccn(CCSSCCn4cc[n+](CCC[n+]5ccc(/N=N/c6ccc(N(CCO)CCO)cc6)c6ccccc65)c4)c3)c3ccccc23)cc1
InChIInChI=1S/C54H66N12O4S2.C50H60N10O6S2.C46H48N10O2S2.C38H40N8S2/c67-37-31-63(32-38-68)47-15-11-45(12-16-47)55-57-51-19-25-65(53-9-3-1-7-49(51)53)23-5-21-59-27-29-61(43-59)35-41-71-72-42-36-62-30-28-60(44-62)22-6-24-66-26-20-52(50-8-2-4-10-54(50)66)58-56-46-13-17-48(18-14-46)64(33-39-69)34-40-70;61-33-29-57(30-34-62)41-17-13-39(14-18-41)53-55-45-21-27-59(47-9-3-1-7-43(45)47)25-5-11-49(65)51-23-37-67-68-38-24-52-50(66)12-6-26-60-28-22-46(44-8-2-4-10-48(44)60)56-54-40-15-19-42(20-16-40)58(31-35-63)32-36-64;1-53-23-7-9-33-29-35(15-17-41(33)53)49-51-39-19-25-55(43-13-5-3-11-37(39)43)31-45(57)47-21-27-59-60-28-22-48-46(58)32-56-26-20-40(38-12-4-6-14-44(38)56)52-50-36-16-18-42-34(30-36)10-8-24-54(42)2;1-43(2)31-17-13-29(14-18-31)39-41-35-21-23-45(37-11-7-5-9-33(35)37)25-27-47-48-28-26-46-24-22-36(34-10-6-8-12-38(34)46)42-40-30-15-19-32(20-16-30)44(3)4/h1-4,7-20,25-30,43-44,67-70H,5-6,21-24,31-42H2;1-4,7-10,13-22,27-28,61-64H,5-6,11-12,23-26,29-38H2;3-6,11-20,25-26,29-30H,7-10,21-24,27-28,31-32H2,1-2H3;5-24H,25-28H2,1-4H3/q+4;;;+2/p+4
InChIKeyADNWJCIOLPZEAY-UHFFFAOYSA-R
XLogP32.37
TPSA550.58 Ų
H-Bond Donors12
H-Bond Acceptors46
Rotatable Bonds86
Heavy Atoms248
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003486.62
LogP ≤ 532.37
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide;2-[4-[[1-[3-[3-[2-[2-[3-[3-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[[1-[2-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-4-yl]diazenyl]-N,N-dimethylaniline;2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[3-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-1-ium-1-yl]-N-[2-[2-[[2-[3-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
CID 59538298
2-[4-[[1-[3-[3-[2-[2-[3-[3-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol
CID 59538309
2-[[4-[4-[(1-Ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-[2-[2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyldisulfanyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol
CID 59538321
2-[[(Z)-2-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propylamino]ethenyl]amino]-N-[2-[2-[[2-[3-[3-[4-[(1-methylquinolin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
CID 89199797
ethyl-[2-[(1E)-1-[[4-[[4-[2-[2-[[4-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethyldisulfanyl]ethylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]buta-1,3-dienyl]phenyl]azanium
CID 143776334
CID 158173893
CID 158173893
CID 158306405
CID 158306405
(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-(pyridin-2-ylmethyl)pentanamide;(2S)-N-benzyl-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-(diaminomethylideneamino)-5-oxopentanamide
CID 158421524
CID 158432551
CID 158432551
4-[7-[4-(2-hydroxyethyl)piperazin-1-yl]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;4-[7-(4-methyl-3-oxopiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;4-[7-(3-oxopiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;N-(4-pyrrolidin-1-ylphenyl)-4-(7-thiomorpholin-4-ylquinazolin-4-yl)piperidine-1-carboxamide
CID 158472369
CID 158822934
CID 158822934
2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide;1-[4-[[1-[4-[4-[4-[[4-[bis(2-hydroxypropyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butyldisulfanyl]butyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxypropyl)anilino]propan-2-ol;4-[[1-[2-[2-[5-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-5-yl]diazenyl]-N,N-dimethylaniline;4-[(1,2-dimethylquinolin-1-ium-4-yl)diazenyl]-N-[2-[2-[4-[(1,2-dimethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline;4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-[2-[2-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline
CID 158963851

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide;2-[4-[[1-[3-[3-[2-[2-[3-[3-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[[1-[2-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-4-yl]diazenyl]-N,N-dimethylaniline;2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide?
The IUPAC name of 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide;2-[4-[[1-[3-[3-[2-[2-[3-[3-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[[1-[2-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-4-yl]diazenyl]-N,N-dimethylaniline;2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide (CID 157081063) is 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide;2-[4-[[1-[3-[3-[2-[2-[3-[3-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[[1-[2-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-4-yl]diazenyl]-N,N-dimethylaniline;2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide.
What is the SMILES notation for 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide;2-[4-[[1-[3-[3-[2-[2-[3-[3-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[[1-[2-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-4-yl]diazenyl]-N,N-dimethylaniline;2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide?
The canonical SMILES for 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide;2-[4-[[1-[3-[3-[2-[2-[3-[3-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[[1-[2-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-4-yl]diazenyl]-N,N-dimethylaniline;2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide is CN(C)c1ccc(/N=N/c2cc[n+](CCSSCC[n+]3ccc(/N=N/c4ccc(N(C)C)cc4)c4ccccc43)c3ccccc23)cc1.CN1CCCc2cc(/N=N/c3cc[n+](CC(=O)NCCSSCCNC(=O)C[n+]4ccc(/N=N/c5ccc6c(c5)CCCN6C)c5ccccc54)c4ccccc34)ccc21.O=C(CCC[n+]1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)c2ccccc21)NCCSSCCNC(=O)CCC[n+]1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)c2ccccc21.OCCN(CCO)c1ccc(/N=N/c2cc[n+](CCC[n+]3ccn(CCSSCCn4cc[n+](CCC[n+]5ccc(/N=N/c6ccc(N(CCO)CCO)cc6)c6ccccc65)c4)c3)c3ccccc23)cc1.
What is the InChIKey of 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide;2-[4-[[1-[3-[3-[2-[2-[3-[3-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[[1-[2-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-4-yl]diazenyl]-N,N-dimethylaniline;2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide?
The InChIKey is ADNWJCIOLPZEAY-UHFFFAOYSA-R. The full InChI is InChI=1S/C54H66N12O4S2.C50H60N10O6S2.C46H48N10O2S2.C38H40N8S2/c67-37-31-63(32-38-68)47-15-11-45(12-16-47)55-57-51-19-25-65(53-9-3-1-7-49(51)53)23-5-21-59-27-29-61(43-59)35-41-71-72-42-36-62-30-28-60(44-62)22-6-24-66-26-20-52(50-8-2-4-10-54(50)66)58-56-46-13-17-48(18-14-46)64(33-39-69)34-40-70;61-33-29-57(30-34-62)41-17-13-39(14-18-41)53-55-45-21-27-59(47-9-3-1-7-43(45)47)25-5-11-49(65)51-23-37-67-68-38-24-52-50(66)12-6-26-60-28-22-46(44-8-2-4-10-48(44)60)56-54-40-15-19-42(20-16-40)58(31-35-63)32-36-64;1-53-23-7-9-33-29-35(15-17-41(33)53)49-51-39-19-25-55(43-13-5-3-11-37(39)43)31-45(57)47-21-27-59-60-28-22-48-46(58)32-56-26-20-40(38-12-4-6-14-44(38)56)52-50-36-16-18-42-34(30-36)10-8-24-54(42)2;1-43(2)31-17-13-29(14-18-31)39-41-35-21-23-45(37-11-7-5-9-33(35)37)25-27-47-48-28-26-46-24-22-36(34-10-6-8-12-38(34)46)42-40-30-15-19-32(20-16-30)44(3)4/h1-4,7-20,25-30,43-44,67-70H,5-6,21-24,31-42H2;1-4,7-10,13-22,27-28,61-64H,5-6,11-12,23-26,29-38H2;3-6,11-20,25-26,29-30H,7-10,21-24,27-28,31-32H2,1-2H3;5-24H,25-28H2,1-4H3/q+4;;;+2/p+4.
What are the key properties of 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide;2-[4-[[1-[3-[3-[2-[2-[3-[3-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[[1-[2-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-4-yl]diazenyl]-N,N-dimethylaniline;2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide?
4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide;2-[4-[[1-[3-[3-[2-[2-[3-[3-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[[1-[2-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-4-yl]diazenyl]-N,N-dimethylaniline;2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide has a molecular weight of 3486.62 g/mol, XLogP of 32.37, 86 rotatable bonds, 12 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide;2-[4-[[1-[3-[3-[2-[2-[3-[3-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[[1-[2-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium-4-yl]diazenyl]-N,N-dimethylaniline;2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide is sourced from PubChem (CID 157081063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).