2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide

C42H46N10O2S2+2 — CID 59538323

IUPAC2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
SMILESCN(C)c1ccc(/N=N/c2cc[n+](CC(=O)NCCSSCCNC(=O)C[n+]3ccc(/N=N/c4ccc(N(C)C)cc4)c4ccccc43)c3ccccc23)cc1
InChIInChI=1S/C42H44N10O2S2/c1-49(2)33-17-13-31(14-18-33)45-47-37-21-25-51(39-11-7-5-9-35(37)39)29-41(53)43-23-27-55-56-28-24-44-42(54)30-52-26-22-38(36-10-6-8-12-40(36)52)48-46-32-15-19-34(20-16-32)50(3)4/h5-22,25-26H,23-24,27-30H2,1-4H3/p+2
InChIKeyFYALAVPHCHADJA-UHFFFAOYSA-P
MW787.03 g/mol
LogP7.84
Rot. Bonds17

About 2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide

2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide (PubChem CID 59538323) has the molecular formula C42H46N10O2S2+2 and a molecular weight of 787.03 g/mol. Its IUPAC name is 2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
PubChem CID59538323
Molecular FormulaC42H46N10O2S2+2
Molecular Weight787.03 g/mol
Exact Mass786.32
IUPAC Name2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
SMILESCN(C)c1ccc(/N=N/c2cc[n+](CC(=O)NCCSSCCNC(=O)C[n+]3ccc(/N=N/c4ccc(N(C)C)cc4)c4ccccc43)c3ccccc23)cc1
InChIInChI=1S/C42H44N10O2S2/c1-49(2)33-17-13-31(14-18-33)45-47-37-21-25-51(39-11-7-5-9-35(37)39)29-41(53)43-23-27-55-56-28-24-44-42(54)30-52-26-22-38(36-10-6-8-12-40(36)52)48-46-32-15-19-34(20-16-32)50(3)4/h5-22,25-26H,23-24,27-30H2,1-4H3/p+2
InChIKeyFYALAVPHCHADJA-UHFFFAOYSA-P
XLogP7.84
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.03
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide?
The IUPAC name of 2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide (CID 59538323) is 2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide?
The canonical SMILES for 2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide is CN(C)c1ccc(/N=N/c2cc[n+](CC(=O)NCCSSCCNC(=O)C[n+]3ccc(/N=N/c4ccc(N(C)C)cc4)c4ccccc43)c3ccccc23)cc1.
What is the InChIKey of 2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide?
The InChIKey is FYALAVPHCHADJA-UHFFFAOYSA-P. The full InChI is InChI=1S/C42H44N10O2S2/c1-49(2)33-17-13-31(14-18-33)45-47-37-21-25-51(39-11-7-5-9-35(37)39)29-41(53)43-23-27-55-56-28-24-44-42(54)30-52-26-22-38(36-10-6-8-12-40(36)52)48-46-32-15-19-34(20-16-32)50(3)4/h5-22,25-26H,23-24,27-30H2,1-4H3/p+2.
What are the key properties of 2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide?
2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide has a molecular weight of 787.03 g/mol, XLogP of 7.84, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[[2-[4-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide is sourced from PubChem (CID 59538323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).