acetylene;6-[[(Z,5Z)-5-(aminomethylimino)-3-methylhex-3-enyl]amino]-1,3-bis[(4-ethoxy-3-methylphenyl)methyl]-1,3,5-triazine-2,4-dione;ethane

C39H62N6O4 — CID 143501890

IUPACacetylene;6-[[(Z,5Z)-5-(aminomethylimino)-3-methylhex-3-enyl]amino]-1,3-bis[(4-ethoxy-3-methylphenyl)methyl]-1,3,5-triazine-2,4-dione;ethane
SMILESC#C.CC.CC.CC.CCOc1ccc(Cn2c(NCC/C(C)=C\C(C)=N/CN)nc(=O)n(Cc3ccc(OCC)c(C)c3)c2=O)cc1C
InChIInChI=1S/C31H42N6O4.3C2H6.C2H2/c1-7-40-27-11-9-25(16-22(27)4)18-36-29(33-14-13-21(3)15-24(6)34-20-32)35-30(38)37(31(36)39)19-26-10-12-28(41-8-2)23(5)17-26;4*1-2/h9-12,15-17H,7-8,13-14,18-20,32H2,1-6H3,(H,33,35,38);3*1-2H3;1-2H/b21-15-,34-24-;;;;
InChIKeyQIJRXGHIMHNXIT-AGXMIOQKSA-N
MW678.96 g/mol
LogP7.37
Rot. Bonds14

About acetylene;6-[[(Z,5Z)-5-(aminomethylimino)-3-methylhex-3-enyl]amino]-1,3-bis[(4-ethoxy-3-methylphenyl)methyl]-1,3,5-triazine-2,4-dione;ethane

acetylene;6-[[(Z,5Z)-5-(aminomethylimino)-3-methylhex-3-enyl]amino]-1,3-bis[(4-ethoxy-3-methylphenyl)methyl]-1,3,5-triazine-2,4-dione;ethane (PubChem CID 143501890) has the molecular formula C39H62N6O4 and a molecular weight of 678.96 g/mol. Its IUPAC name is acetylene;6-[[(Z,5Z)-5-(aminomethylimino)-3-methylhex-3-enyl]amino]-1,3-bis[(4-ethoxy-3-methylphenyl)methyl]-1,3,5-triazine-2,4-dione;ethane.

Molecular Properties

Compound Nameacetylene;6-[[(Z,5Z)-5-(aminomethylimino)-3-methylhex-3-enyl]amino]-1,3-bis[(4-ethoxy-3-methylphenyl)methyl]-1,3,5-triazine-2,4-dione;ethane
PubChem CID143501890
Molecular FormulaC39H62N6O4
Molecular Weight678.96 g/mol
Exact Mass678.48
IUPAC Nameacetylene;6-[[(Z,5Z)-5-(aminomethylimino)-3-methylhex-3-enyl]amino]-1,3-bis[(4-ethoxy-3-methylphenyl)methyl]-1,3,5-triazine-2,4-dione;ethane
SMILESC#C.CC.CC.CC.CCOc1ccc(Cn2c(NCC/C(C)=C\C(C)=N/CN)nc(=O)n(Cc3ccc(OCC)c(C)c3)c2=O)cc1C
InChIInChI=1S/C31H42N6O4.3C2H6.C2H2/c1-7-40-27-11-9-25(16-22(27)4)18-36-29(33-14-13-21(3)15-24(6)34-20-32)35-30(38)37(31(36)39)19-26-10-12-28(41-8-2)23(5)17-26;4*1-2/h9-12,15-17H,7-8,13-14,18-20,32H2,1-6H3,(H,33,35,38);3*1-2H3;1-2H/b21-15-,34-24-;;;;
InChIKeyQIJRXGHIMHNXIT-AGXMIOQKSA-N
XLogP7.37
TPSA125.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.96
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-[[(Z,5Z)-5-(aminomethylimino)-3-methylhex-3-enyl]amino]-1,3-bis[(4-ethoxy-3-methylphenyl)methyl]-1,3,5-triazine-2,4-dione
CID 143501891
3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxy-3-methylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
CID 58578552
(2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxy-3-methylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 58578794
2-[2-[[5-[(3,5-dichlorophenyl)methyl]-4,6-dioxo-1-[(4-propylphenyl)methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 11951201
4-[2-(4-ethoxy-3-methylphenyl)ethylamino]butan-2-one
CID 115235921
1-cyclohexyl-2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 56595923
2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]-1-phenylguanidine
CID 56595924
N-[2-(4-ethoxy-3-methylphenyl)ethyl]acetamide
CID 110788838
1-tert-butyl-2-[(4-ethoxy-3-methylphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111547260
N'-[2-(4-ethoxy-3-methylphenyl)ethyl]ethane-1,2-diamine
CID 115195419
4-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]butan-2-one
CID 115236050
1-(3,5-dimethylphenyl)-2-[(4-ethoxy-3-methylphenyl)methyl]guanidine
CID 111804275

Frequently Asked Questions

What is the IUPAC name of acetylene;6-[[(Z,5Z)-5-(aminomethylimino)-3-methylhex-3-enyl]amino]-1,3-bis[(4-ethoxy-3-methylphenyl)methyl]-1,3,5-triazine-2,4-dione;ethane?
The IUPAC name of acetylene;6-[[(Z,5Z)-5-(aminomethylimino)-3-methylhex-3-enyl]amino]-1,3-bis[(4-ethoxy-3-methylphenyl)methyl]-1,3,5-triazine-2,4-dione;ethane (CID 143501890) is acetylene;6-[[(Z,5Z)-5-(aminomethylimino)-3-methylhex-3-enyl]amino]-1,3-bis[(4-ethoxy-3-methylphenyl)methyl]-1,3,5-triazine-2,4-dione;ethane.
What is the SMILES notation for acetylene;6-[[(Z,5Z)-5-(aminomethylimino)-3-methylhex-3-enyl]amino]-1,3-bis[(4-ethoxy-3-methylphenyl)methyl]-1,3,5-triazine-2,4-dione;ethane?
The canonical SMILES for acetylene;6-[[(Z,5Z)-5-(aminomethylimino)-3-methylhex-3-enyl]amino]-1,3-bis[(4-ethoxy-3-methylphenyl)methyl]-1,3,5-triazine-2,4-dione;ethane is C#C.CC.CC.CC.CCOc1ccc(Cn2c(NCC/C(C)=C\C(C)=N/CN)nc(=O)n(Cc3ccc(OCC)c(C)c3)c2=O)cc1C.
What is the InChIKey of acetylene;6-[[(Z,5Z)-5-(aminomethylimino)-3-methylhex-3-enyl]amino]-1,3-bis[(4-ethoxy-3-methylphenyl)methyl]-1,3,5-triazine-2,4-dione;ethane?
The InChIKey is QIJRXGHIMHNXIT-AGXMIOQKSA-N. The full InChI is InChI=1S/C31H42N6O4.3C2H6.C2H2/c1-7-40-27-11-9-25(16-22(27)4)18-36-29(33-14-13-21(3)15-24(6)34-20-32)35-30(38)37(31(36)39)19-26-10-12-28(41-8-2)23(5)17-26;4*1-2/h9-12,15-17H,7-8,13-14,18-20,32H2,1-6H3,(H,33,35,38);3*1-2H3;1-2H/b21-15-,34-24-;;;;.
What are the key properties of acetylene;6-[[(Z,5Z)-5-(aminomethylimino)-3-methylhex-3-enyl]amino]-1,3-bis[(4-ethoxy-3-methylphenyl)methyl]-1,3,5-triazine-2,4-dione;ethane?
acetylene;6-[[(Z,5Z)-5-(aminomethylimino)-3-methylhex-3-enyl]amino]-1,3-bis[(4-ethoxy-3-methylphenyl)methyl]-1,3,5-triazine-2,4-dione;ethane has a molecular weight of 678.96 g/mol, XLogP of 7.37, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;6-[[(Z,5Z)-5-(aminomethylimino)-3-methylhex-3-enyl]amino]-1,3-bis[(4-ethoxy-3-methylphenyl)methyl]-1,3,5-triazine-2,4-dione;ethane is sourced from PubChem (CID 143501890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).