4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[3-[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]propanoylamino]ethyldisulfanyl]ethyl]butanamide

C47H56N10O5S2+2 — CID 88886501

IUPAC4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[3-[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]propanoylamino]ethyldisulfanyl]ethyl]butanamide
SMILESO=C(CCC[n+]1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)c2ccccc21)NCCSSCCNC(=O)CC[n+]1ccc(/N=N/c2ccc(NCCO)cc2)c2ccccc21
InChIInChI=1S/C47H54N10O5S2/c58-31-22-48-36-11-13-37(14-12-36)51-53-43-20-27-57(45-9-4-2-7-41(43)45)28-21-47(62)50-24-35-64-63-34-23-49-46(61)10-5-25-56-26-19-42(40-6-1-3-8-44(40)56)54-52-38-15-17-39(18-16-38)55(29-32-59)30-33-60/h1-4,6-9,11-20,26-27,58-60H,5,10,21-25,28-35H2,(H-,49,50,61,62)/p+2
InChIKeySPPSEBMQQFMUJY-UHFFFAOYSA-P
MW905.16 g/mol
LogP7.08
Rot. Bonds26

About 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[3-[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]propanoylamino]ethyldisulfanyl]ethyl]butanamide

4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[3-[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]propanoylamino]ethyldisulfanyl]ethyl]butanamide (PubChem CID 88886501) has the molecular formula C47H56N10O5S2+2 and a molecular weight of 905.16 g/mol. Its IUPAC name is 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[3-[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]propanoylamino]ethyldisulfanyl]ethyl]butanamide.

Molecular Properties

Compound Name4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[3-[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]propanoylamino]ethyldisulfanyl]ethyl]butanamide
PubChem CID88886501
Molecular FormulaC47H56N10O5S2+2
Molecular Weight905.16 g/mol
Exact Mass904.39
IUPAC Name4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[3-[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]propanoylamino]ethyldisulfanyl]ethyl]butanamide
SMILESO=C(CCC[n+]1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)c2ccccc21)NCCSSCCNC(=O)CC[n+]1ccc(/N=N/c2ccc(NCCO)cc2)c2ccccc21
InChIInChI=1S/C47H54N10O5S2/c58-31-22-48-36-11-13-37(14-12-36)51-53-43-20-27-57(45-9-4-2-7-41(43)45)28-21-47(62)50-24-35-64-63-34-23-49-46(61)10-5-25-56-26-19-42(40-6-1-3-8-44(40)56)54-52-38-15-17-39(18-16-38)55(29-32-59)30-33-60/h1-4,6-9,11-20,26-27,58-60H,5,10,21-25,28-35H2,(H-,49,50,61,62)/p+2
InChIKeySPPSEBMQQFMUJY-UHFFFAOYSA-P
XLogP7.08
TPSA191.36 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500905.16
LogP ≤ 57.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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-[3-[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]propanoylamino]ethyldisulfanyl]ethyl]butanamide with MolForge

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

Launch Full Analysis

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-[3-[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]propanoylamino]ethyldisulfanyl]ethyl]butanamide?
The IUPAC name of 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[3-[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]propanoylamino]ethyldisulfanyl]ethyl]butanamide (CID 88886501) is 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[3-[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]propanoylamino]ethyldisulfanyl]ethyl]butanamide.
What is the SMILES notation for 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[3-[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]propanoylamino]ethyldisulfanyl]ethyl]butanamide?
The canonical SMILES for 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[3-[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]propanoylamino]ethyldisulfanyl]ethyl]butanamide is O=C(CCC[n+]1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)c2ccccc21)NCCSSCCNC(=O)CC[n+]1ccc(/N=N/c2ccc(NCCO)cc2)c2ccccc21.
What is the InChIKey of 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[3-[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]propanoylamino]ethyldisulfanyl]ethyl]butanamide?
The InChIKey is SPPSEBMQQFMUJY-UHFFFAOYSA-P. The full InChI is InChI=1S/C47H54N10O5S2/c58-31-22-48-36-11-13-37(14-12-36)51-53-43-20-27-57(45-9-4-2-7-41(43)45)28-21-47(62)50-24-35-64-63-34-23-49-46(61)10-5-25-56-26-19-42(40-6-1-3-8-44(40)56)54-52-38-15-17-39(18-16-38)55(29-32-59)30-33-60/h1-4,6-9,11-20,26-27,58-60H,5,10,21-25,28-35H2,(H-,49,50,61,62)/p+2.
What are the key properties of 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[3-[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]propanoylamino]ethyldisulfanyl]ethyl]butanamide?
4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-[2-[3-[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]propanoylamino]ethyldisulfanyl]ethyl]butanamide has a molecular weight of 905.16 g/mol, XLogP of 7.08, 26 rotatable bonds, 6 hydrogen bond donors, and 13 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-[3-[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]propanoylamino]ethyldisulfanyl]ethyl]butanamide is sourced from PubChem (CID 88886501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).