4-(4-aminoquinolin-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

C40H50N8O4S2+2 — CID 88886525

IUPAC4-(4-aminoquinolin-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
SMILESNc1cc[n+](CCCC(=O)NCCSSCCNC(=O)CCC[n+]2ccc(/N=N/c3ccc(N(CCO)CCO)cc3)c3ccccc32)c2ccccc12
InChIInChI=1S/C40H48N8O4S2/c41-35-17-23-47(37-9-3-1-7-33(35)37)21-5-11-39(51)42-19-29-53-54-30-20-43-40(52)12-6-22-48-24-18-36(34-8-2-4-10-38(34)48)45-44-31-13-15-32(16-14-31)46(25-27-49)26-28-50/h1-4,7-10,13-18,23-24,41,49-50H,5-6,11-12,19-22,25-30H2,(H-,42,43,51,52)/p+2
InChIKeyBBQVPBHRYMCABC-UHFFFAOYSA-P
MW771.03 g/mol
LogP5.23
Rot. Bonds22

About 4-(4-aminoquinolin-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

4-(4-aminoquinolin-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 (PubChem CID 88886525) has the molecular formula C40H50N8O4S2+2 and a molecular weight of 771.03 g/mol. Its IUPAC name is 4-(4-aminoquinolin-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.

Molecular Properties

Compound Name4-(4-aminoquinolin-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
PubChem CID88886525
Molecular FormulaC40H50N8O4S2+2
Molecular Weight771.03 g/mol
Exact Mass770.34
IUPAC Name4-(4-aminoquinolin-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
SMILESNc1cc[n+](CCCC(=O)NCCSSCCNC(=O)CCC[n+]2ccc(/N=N/c3ccc(N(CCO)CCO)cc3)c3ccccc32)c2ccccc12
InChIInChI=1S/C40H48N8O4S2/c41-35-17-23-47(37-9-3-1-7-33(35)37)21-5-11-39(51)42-19-29-53-54-30-20-43-40(52)12-6-22-48-24-18-36(34-8-2-4-10-38(34)48)45-44-31-13-15-32(16-14-31)46(25-27-49)26-28-50/h1-4,7-10,13-18,23-24,41,49-50H,5-6,11-12,19-22,25-30H2,(H-,42,43,51,52)/p+2
InChIKeyBBQVPBHRYMCABC-UHFFFAOYSA-P
XLogP5.23
TPSA160.40 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.03
LogP ≤ 55.23
H-Bond Donors ≤ 55
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 4-(4-aminoquinolin-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?
The IUPAC name of 4-(4-aminoquinolin-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 (CID 88886525) is 4-(4-aminoquinolin-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.
What is the SMILES notation for 4-(4-aminoquinolin-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?
The canonical SMILES for 4-(4-aminoquinolin-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 is Nc1cc[n+](CCCC(=O)NCCSSCCNC(=O)CCC[n+]2ccc(/N=N/c3ccc(N(CCO)CCO)cc3)c3ccccc32)c2ccccc12.
What is the InChIKey of 4-(4-aminoquinolin-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?
The InChIKey is BBQVPBHRYMCABC-UHFFFAOYSA-P. The full InChI is InChI=1S/C40H48N8O4S2/c41-35-17-23-47(37-9-3-1-7-33(35)37)21-5-11-39(51)42-19-29-53-54-30-20-43-40(52)12-6-22-48-24-18-36(34-8-2-4-10-38(34)48)45-44-31-13-15-32(16-14-31)46(25-27-49)26-28-50/h1-4,7-10,13-18,23-24,41,49-50H,5-6,11-12,19-22,25-30H2,(H-,42,43,51,52)/p+2.
What are the key properties of 4-(4-aminoquinolin-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?
4-(4-aminoquinolin-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 has a molecular weight of 771.03 g/mol, XLogP of 5.23, 22 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminoquinolin-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 is sourced from PubChem (CID 88886525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).