[4-[3-(diethylamino)propylamino]-6-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]-diethyl-(ethylaminomethyl)azanium

C37H53N10O3+ — CID 58233614

IUPAC[4-[3-(diethylamino)propylamino]-6-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]-diethyl-(ethylaminomethyl)azanium
SMILESCCNC[N+](CC)(CC)c1nc(Cc2ccc(/N=N/C(C(C)=O)C(=O)Cc3ccc4c(c3)CC(=O)N4)cc2)nc(NCCCN(CC)CC)n1
InChIInChI=1S/C37H52N10O3/c1-7-38-25-47(10-4,11-5)37-42-33(41-36(43-37)39-19-12-20-46(8-2)9-3)23-27-13-16-30(17-14-27)44-45-35(26(6)48)32(49)22-28-15-18-31-29(21-28)24-34(50)40-31/h13-18,21,35,38H,7-12,19-20,22-25H2,1-6H3,(H-,39,40,41,42,43,50)/p+1/b45-44+
InChIKeyIPTACXSUHXRXKT-JQOKOOLQSA-O
MW685.90 g/mol
LogP4.87
Rot. Bonds21

About [4-[3-(diethylamino)propylamino]-6-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]-diethyl-(ethylaminomethyl)azanium

[4-[3-(diethylamino)propylamino]-6-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]-diethyl-(ethylaminomethyl)azanium (PubChem CID 58233614) has the molecular formula C37H53N10O3+ and a molecular weight of 685.90 g/mol. Its IUPAC name is [4-[3-(diethylamino)propylamino]-6-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]-diethyl-(ethylaminomethyl)azanium.

Molecular Properties

Compound Name[4-[3-(diethylamino)propylamino]-6-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]-diethyl-(ethylaminomethyl)azanium
PubChem CID58233614
Molecular FormulaC37H53N10O3+
Molecular Weight685.90 g/mol
Exact Mass685.43
IUPAC Name[4-[3-(diethylamino)propylamino]-6-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]-diethyl-(ethylaminomethyl)azanium
SMILESCCNC[N+](CC)(CC)c1nc(Cc2ccc(/N=N/C(C(C)=O)C(=O)Cc3ccc4c(c3)CC(=O)N4)cc2)nc(NCCCN(CC)CC)n1
InChIInChI=1S/C37H52N10O3/c1-7-38-25-47(10-4,11-5)37-42-33(41-36(43-37)39-19-12-20-46(8-2)9-3)23-27-13-16-30(17-14-27)44-45-35(26(6)48)32(49)22-28-15-18-31-29(21-28)24-34(50)40-31/h13-18,21,35,38H,7-12,19-20,22-25H2,1-6H3,(H-,39,40,41,42,43,50)/p+1/b45-44+
InChIKeyIPTACXSUHXRXKT-JQOKOOLQSA-O
XLogP4.87
TPSA153.93 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.90
LogP ≤ 54.87
H-Bond Donors ≤ 53
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(diethylamino)propylamino]-6-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]-diethyl-(ethylaminomethyl)azanium?
The IUPAC name of [4-[3-(diethylamino)propylamino]-6-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]-diethyl-(ethylaminomethyl)azanium (CID 58233614) is [4-[3-(diethylamino)propylamino]-6-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]-diethyl-(ethylaminomethyl)azanium.
What is the SMILES notation for [4-[3-(diethylamino)propylamino]-6-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]-diethyl-(ethylaminomethyl)azanium?
The canonical SMILES for [4-[3-(diethylamino)propylamino]-6-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]-diethyl-(ethylaminomethyl)azanium is CCNC[N+](CC)(CC)c1nc(Cc2ccc(/N=N/C(C(C)=O)C(=O)Cc3ccc4c(c3)CC(=O)N4)cc2)nc(NCCCN(CC)CC)n1.
What is the InChIKey of [4-[3-(diethylamino)propylamino]-6-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]-diethyl-(ethylaminomethyl)azanium?
The InChIKey is IPTACXSUHXRXKT-JQOKOOLQSA-O. The full InChI is InChI=1S/C37H52N10O3/c1-7-38-25-47(10-4,11-5)37-42-33(41-36(43-37)39-19-12-20-46(8-2)9-3)23-27-13-16-30(17-14-27)44-45-35(26(6)48)32(49)22-28-15-18-31-29(21-28)24-34(50)40-31/h13-18,21,35,38H,7-12,19-20,22-25H2,1-6H3,(H-,39,40,41,42,43,50)/p+1/b45-44+.
What are the key properties of [4-[3-(diethylamino)propylamino]-6-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]-diethyl-(ethylaminomethyl)azanium?
[4-[3-(diethylamino)propylamino]-6-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]-diethyl-(ethylaminomethyl)azanium has a molecular weight of 685.90 g/mol, XLogP of 4.87, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(diethylamino)propylamino]-6-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]-diethyl-(ethylaminomethyl)azanium is sourced from PubChem (CID 58233614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).