2-[[4-[[4,6-bis[3-(diethylamino)propylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide

C35H48N10O3S2 — CID 58113194

IUPAC2-[[4-[[4,6-bis[3-(diethylamino)propylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide
SMILESCCN(CC)CCCSc1nc(Nc2ccc(/N=N/C(C(C)=O)C(=O)Nc3ccc4c(c3)NC(=O)C4)cc2)nc(SCCCN(CC)CC)n1
InChIInChI=1S/C35H48N10O3S2/c1-6-44(7-2)18-10-20-49-34-39-33(40-35(41-34)50-21-11-19-45(8-3)9-4)37-26-14-16-27(17-15-26)42-43-31(24(5)46)32(48)36-28-13-12-25-22-30(47)38-29(25)23-28/h12-17,23,31H,6-11,18-22H2,1-5H3,(H,36,48)(H,38,47)(H,37,39,40,41)/b43-42+
InChIKeyQVLLMQQQUJFYLT-HBSCQBRPSA-N
MW720.97 g/mol
LogP6.44
Rot. Bonds21

About 2-[[4-[[4,6-bis[3-(diethylamino)propylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide

2-[[4-[[4,6-bis[3-(diethylamino)propylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide (PubChem CID 58113194) has the molecular formula C35H48N10O3S2 and a molecular weight of 720.97 g/mol. Its IUPAC name is 2-[[4-[[4,6-bis[3-(diethylamino)propylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide.

Molecular Properties

Compound Name2-[[4-[[4,6-bis[3-(diethylamino)propylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide
PubChem CID58113194
Molecular FormulaC35H48N10O3S2
Molecular Weight720.97 g/mol
Exact Mass720.34
IUPAC Name2-[[4-[[4,6-bis[3-(diethylamino)propylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide
SMILESCCN(CC)CCCSc1nc(Nc2ccc(/N=N/C(C(C)=O)C(=O)Nc3ccc4c(c3)NC(=O)C4)cc2)nc(SCCCN(CC)CC)n1
InChIInChI=1S/C35H48N10O3S2/c1-6-44(7-2)18-10-20-49-34-39-33(40-35(41-34)50-21-11-19-45(8-3)9-4)37-26-14-16-27(17-15-26)42-43-31(24(5)46)32(48)36-28-13-12-25-22-30(47)38-29(25)23-28/h12-17,23,31H,6-11,18-22H2,1-5H3,(H,36,48)(H,38,47)(H,37,39,40,41)/b43-42+
InChIKeyQVLLMQQQUJFYLT-HBSCQBRPSA-N
XLogP6.44
TPSA157.17 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.97
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4,6-bis[3-(diethylamino)propylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide?
The IUPAC name of 2-[[4-[[4,6-bis[3-(diethylamino)propylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide (CID 58113194) is 2-[[4-[[4,6-bis[3-(diethylamino)propylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide.
What is the SMILES notation for 2-[[4-[[4,6-bis[3-(diethylamino)propylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide?
The canonical SMILES for 2-[[4-[[4,6-bis[3-(diethylamino)propylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide is CCN(CC)CCCSc1nc(Nc2ccc(/N=N/C(C(C)=O)C(=O)Nc3ccc4c(c3)NC(=O)C4)cc2)nc(SCCCN(CC)CC)n1.
What is the InChIKey of 2-[[4-[[4,6-bis[3-(diethylamino)propylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide?
The InChIKey is QVLLMQQQUJFYLT-HBSCQBRPSA-N. The full InChI is InChI=1S/C35H48N10O3S2/c1-6-44(7-2)18-10-20-49-34-39-33(40-35(41-34)50-21-11-19-45(8-3)9-4)37-26-14-16-27(17-15-26)42-43-31(24(5)46)32(48)36-28-13-12-25-22-30(47)38-29(25)23-28/h12-17,23,31H,6-11,18-22H2,1-5H3,(H,36,48)(H,38,47)(H,37,39,40,41)/b43-42+.
What are the key properties of 2-[[4-[[4,6-bis[3-(diethylamino)propylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide?
2-[[4-[[4,6-bis[3-(diethylamino)propylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide has a molecular weight of 720.97 g/mol, XLogP of 6.44, 21 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4,6-bis[3-(diethylamino)propylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide is sourced from PubChem (CID 58113194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).