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

C30H41N11O3 — CID 135714538

IUPAC5-[[1-[[4-[[4-[3-(dibutylamino)propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-oxopropyl]amino]-1,3-dihydrobenzimidazol-2-one
SMILESCCCCN(CCCC)CCCNc1nc(Nc2ccc(/N=N/C(Nc3ccc4[nH]c(=O)[nH]c4c3)C(C)=O)cc2)[nH]c(=O)n1
InChIInChI=1S/C30H41N11O3/c1-4-6-16-41(17-7-5-2)18-8-15-31-27-36-28(38-30(44)37-27)33-21-9-11-22(12-10-21)39-40-26(20(3)42)32-23-13-14-24-25(19-23)35-29(43)34-24/h9-14,19,26,32H,4-8,15-18H2,1-3H3,(H2,34,35,43)(H3,31,33,36,37,38,44)/b40-39+
InChIKeyFYMLJCHEBWGLLB-XQQUEIPISA-N
MW603.73 g/mol
LogP4.89
Rot. Bonds18

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

5-[[1-[[4-[[4-[3-(dibutylamino)propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-oxopropyl]amino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 135714538) has the molecular formula C30H41N11O3 and a molecular weight of 603.73 g/mol. Its IUPAC name is 5-[[1-[[4-[[4-[3-(dibutylamino)propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-oxopropyl]amino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[[1-[[4-[[4-[3-(dibutylamino)propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-oxopropyl]amino]-1,3-dihydrobenzimidazol-2-one
PubChem CID135714538
Molecular FormulaC30H41N11O3
Molecular Weight603.73 g/mol
Exact Mass603.34
IUPAC Name5-[[1-[[4-[[4-[3-(dibutylamino)propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-oxopropyl]amino]-1,3-dihydrobenzimidazol-2-one
SMILESCCCCN(CCCC)CCCNc1nc(Nc2ccc(/N=N/C(Nc3ccc4[nH]c(=O)[nH]c4c3)C(C)=O)cc2)[nH]c(=O)n1
InChIInChI=1S/C30H41N11O3/c1-4-6-16-41(17-7-5-2)18-8-15-31-27-36-28(38-30(44)37-27)33-21-9-11-22(12-10-21)39-40-26(20(3)42)32-23-13-14-24-25(19-23)35-29(43)34-24/h9-14,19,26,32H,4-8,15-18H2,1-3H3,(H2,34,35,43)(H3,31,33,36,37,38,44)/b40-39+
InChIKeyFYMLJCHEBWGLLB-XQQUEIPISA-N
XLogP4.89
TPSA188.41 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500603.73
LogP ≤ 54.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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-[3-(dibutylamino)propylamino]-6-oxo-1H-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-[3-(dibutylamino)propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-oxopropyl]amino]-1,3-dihydrobenzimidazol-2-one (CID 135714538) is 5-[[1-[[4-[[4-[3-(dibutylamino)propylamino]-6-oxo-1H-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-[3-(dibutylamino)propylamino]-6-oxo-1H-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-[3-(dibutylamino)propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-oxopropyl]amino]-1,3-dihydrobenzimidazol-2-one is CCCCN(CCCC)CCCNc1nc(Nc2ccc(/N=N/C(Nc3ccc4[nH]c(=O)[nH]c4c3)C(C)=O)cc2)[nH]c(=O)n1.
What is the InChIKey of 5-[[1-[[4-[[4-[3-(dibutylamino)propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-oxopropyl]amino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is FYMLJCHEBWGLLB-XQQUEIPISA-N. The full InChI is InChI=1S/C30H41N11O3/c1-4-6-16-41(17-7-5-2)18-8-15-31-27-36-28(38-30(44)37-27)33-21-9-11-22(12-10-21)39-40-26(20(3)42)32-23-13-14-24-25(19-23)35-29(43)34-24/h9-14,19,26,32H,4-8,15-18H2,1-3H3,(H2,34,35,43)(H3,31,33,36,37,38,44)/b40-39+.
What are the key properties of 5-[[1-[[4-[[4-[3-(dibutylamino)propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-oxopropyl]amino]-1,3-dihydrobenzimidazol-2-one?
5-[[1-[[4-[[4-[3-(dibutylamino)propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-oxopropyl]amino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 603.73 g/mol, XLogP of 4.89, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[4-[[4-[3-(dibutylamino)propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-oxopropyl]amino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 135714538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).