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

C43H66N12O3 — CID 58113284

IUPAC2-[[4-[[4,6-bis[3-(dibutylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide
SMILESCCCCN(CCCC)CCCNc1nc(NCCCN(CCCC)CCCC)nc(Nc2ccc(/N=N/C(C(C)=O)C(=O)Nc3ccc4c(c3)NC(=O)C4)cc2)n1
InChIInChI=1S/C43H66N12O3/c1-6-10-24-54(25-11-7-2)28-14-22-44-41-49-42(45-23-15-29-55(26-12-8-3)27-13-9-4)51-43(50-41)47-34-18-20-35(21-19-34)52-53-39(32(5)56)40(58)46-36-17-16-33-30-38(57)48-37(33)31-36/h16-21,31,39H,6-15,22-30H2,1-5H3,(H,46,58)(H,48,57)(H3,44,45,47,49,50,51)/b53-52+
InChIKeySURAQQAWAYHEKT-KNPAHQFXSA-N
MW799.08 g/mol
LogP8.20
Rot. Bonds29

About 2-[[4-[[4,6-bis[3-(dibutylamino)propylamino]-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-(dibutylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide (PubChem CID 58113284) has the molecular formula C43H66N12O3 and a molecular weight of 799.08 g/mol. Its IUPAC name is 2-[[4-[[4,6-bis[3-(dibutylamino)propylamino]-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-(dibutylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide
PubChem CID58113284
Molecular FormulaC43H66N12O3
Molecular Weight799.08 g/mol
Exact Mass798.54
IUPAC Name2-[[4-[[4,6-bis[3-(dibutylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide
SMILESCCCCN(CCCC)CCCNc1nc(NCCCN(CCCC)CCCC)nc(Nc2ccc(/N=N/C(C(C)=O)C(=O)Nc3ccc4c(c3)NC(=O)C4)cc2)n1
InChIInChI=1S/C43H66N12O3/c1-6-10-24-54(25-11-7-2)28-14-22-44-41-49-42(45-23-15-29-55(26-12-8-3)27-13-9-4)51-43(50-41)47-34-18-20-35(21-19-34)52-53-39(32(5)56)40(58)46-36-17-16-33-30-38(57)48-37(33)31-36/h16-21,31,39H,6-15,22-30H2,1-5H3,(H,46,58)(H,48,57)(H3,44,45,47,49,50,51)/b53-52+
InChIKeySURAQQAWAYHEKT-KNPAHQFXSA-N
XLogP8.20
TPSA181.23 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.08
LogP ≤ 58.20
H-Bond Donors ≤ 55
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-(dibutylamino)propylamino]-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-(dibutylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide (CID 58113284) is 2-[[4-[[4,6-bis[3-(dibutylamino)propylamino]-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-(dibutylamino)propylamino]-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-(dibutylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide is CCCCN(CCCC)CCCNc1nc(NCCCN(CCCC)CCCC)nc(Nc2ccc(/N=N/C(C(C)=O)C(=O)Nc3ccc4c(c3)NC(=O)C4)cc2)n1.
What is the InChIKey of 2-[[4-[[4,6-bis[3-(dibutylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide?
The InChIKey is SURAQQAWAYHEKT-KNPAHQFXSA-N. The full InChI is InChI=1S/C43H66N12O3/c1-6-10-24-54(25-11-7-2)28-14-22-44-41-49-42(45-23-15-29-55(26-12-8-3)27-13-9-4)51-43(50-41)47-34-18-20-35(21-19-34)52-53-39(32(5)56)40(58)46-36-17-16-33-30-38(57)48-37(33)31-36/h16-21,31,39H,6-15,22-30H2,1-5H3,(H,46,58)(H,48,57)(H3,44,45,47,49,50,51)/b53-52+.
What are the key properties of 2-[[4-[[4,6-bis[3-(dibutylamino)propylamino]-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-(dibutylamino)propylamino]-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 799.08 g/mol, XLogP of 8.20, 29 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4,6-bis[3-(dibutylamino)propylamino]-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 58113284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).