5-[[1-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-oxopropyl]amino]-1,3-dihydrobenzimidazol-2-one

C33H49N13O2 — CID 20715245

IUPAC5-[[1-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-oxopropyl]amino]-1,3-dihydrobenzimidazol-2-one
SMILESCCN(CC)CCCNc1nc(NCCCN(CC)CC)nc(Nc2ccc(/N=N/C(Nc3ccc4[nH]c(=O)[nH]c4c3)C(C)=O)cc2)n1
InChIInChI=1S/C33H49N13O2/c1-6-45(7-2)20-10-18-34-30-40-31(35-19-11-21-46(8-3)9-4)42-32(41-30)37-24-12-14-25(15-13-24)43-44-29(23(5)47)36-26-16-17-27-28(22-26)39-33(48)38-27/h12-17,22,29,36H,6-11,18-21H2,1-5H3,(H2,38,39,48)(H3,34,35,37,40,41,42)/b44-43+
InChIKeyRQKHQHQVZYNFFK-VGFSZAGXSA-N
MW659.84 g/mol
LogP5.18
Rot. Bonds21

About 5-[[1-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-oxopropyl]amino]-1,3-dihydrobenzimidazol-2-one

5-[[1-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-oxopropyl]amino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 20715245) has the molecular formula C33H49N13O2 and a molecular weight of 659.84 g/mol. Its IUPAC name is 5-[[1-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-oxopropyl]amino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[[1-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-oxopropyl]amino]-1,3-dihydrobenzimidazol-2-one
PubChem CID20715245
Molecular FormulaC33H49N13O2
Molecular Weight659.84 g/mol
Exact Mass659.41
IUPAC Name5-[[1-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-oxopropyl]amino]-1,3-dihydrobenzimidazol-2-one
SMILESCCN(CC)CCCNc1nc(NCCCN(CC)CC)nc(Nc2ccc(/N=N/C(Nc3ccc4[nH]c(=O)[nH]c4c3)C(C)=O)cc2)n1
InChIInChI=1S/C33H49N13O2/c1-6-45(7-2)20-10-18-34-30-40-31(35-19-11-21-46(8-3)9-4)42-32(41-30)37-24-12-14-25(15-13-24)43-44-29(23(5)47)36-26-16-17-27-28(22-26)39-33(48)38-27/h12-17,22,29,36H,6-11,18-21H2,1-5H3,(H2,38,39,48)(H3,34,35,37,40,41,42)/b44-43+
InChIKeyRQKHQHQVZYNFFK-VGFSZAGXSA-N
XLogP5.18
TPSA183.71 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500659.84
LogP ≤ 55.18
H-Bond Donors ≤ 56
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': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-oxopropyl]amino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[[1-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-oxopropyl]amino]-1,3-dihydrobenzimidazol-2-one (CID 20715245) is 5-[[1-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-oxopropyl]amino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[[1-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-oxopropyl]amino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[[1-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-oxopropyl]amino]-1,3-dihydrobenzimidazol-2-one is CCN(CC)CCCNc1nc(NCCCN(CC)CC)nc(Nc2ccc(/N=N/C(Nc3ccc4[nH]c(=O)[nH]c4c3)C(C)=O)cc2)n1.
What is the InChIKey of 5-[[1-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-oxopropyl]amino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is RQKHQHQVZYNFFK-VGFSZAGXSA-N. The full InChI is InChI=1S/C33H49N13O2/c1-6-45(7-2)20-10-18-34-30-40-31(35-19-11-21-46(8-3)9-4)42-32(41-30)37-24-12-14-25(15-13-24)43-44-29(23(5)47)36-26-16-17-27-28(22-26)39-33(48)38-27/h12-17,22,29,36H,6-11,18-21H2,1-5H3,(H2,38,39,48)(H3,34,35,37,40,41,42)/b44-43+.
What are the key properties of 5-[[1-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-oxopropyl]amino]-1,3-dihydrobenzimidazol-2-one?
5-[[1-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-oxopropyl]amino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 659.84 g/mol, XLogP of 5.18, 21 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-oxopropyl]amino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 20715245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).