4-[3-(dimethylamino)propoxy]-6-morpholin-4-yl-1,3,5-triazin-2-amine;ethane;5-[[4-[2-(methylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(1E,4Z,7Z)-3-methyl-9-sulfonona-1,4,7-trienyl]benzenesulfonic acid

C40H64N12O10S2 — CID 142897409

About 4-[3-(dimethylamino)propoxy]-6-morpholin-4-yl-1,3,5-triazin-2-amine;ethane;5-[[4-[2-(methylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(1E,4Z,7Z)-3-methyl-9-sulfonona-1,4,7-trienyl]benzenesulfonic acid

4-[3-(dimethylamino)propoxy]-6-morpholin-4-yl-1,3,5-triazin-2-amine;ethane;5-[[4-[2-(methylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(1E,4Z,7Z)-3-methyl-9-sulfonona-1,4,7-trienyl]benzenesulfonic acid (PubChem CID 142897409) has the molecular formula C40H64N12O10S2 and a molecular weight of 937.16 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propoxy]-6-morpholin-4-yl-1,3,5-triazin-2-amine;ethane;5-[[4-[2-(methylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(1E,4Z,7Z)-3-methyl-9-sulfonona-1,4,7-trienyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[3-(dimethylamino)propoxy]-6-morpholin-4-yl-1,3,5-triazin-2-amine;ethane;5-[[4-[2-(methylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(1E,4Z,7Z)-3-methyl-9-sulfonona-1,4,7-trienyl]benzenesulfonic acid
• PubChem CID: 142897409
• Molecular Formula: C40H64N12O10S2
• Molecular Weight: 937.16 g/mol
• Exact Mass: 936.43
• IUPAC Name: 4-[3-(dimethylamino)propoxy]-6-morpholin-4-yl-1,3,5-triazin-2-amine;ethane;5-[[4-[2-(methylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(1E,4Z,7Z)-3-methyl-9-sulfonona-1,4,7-trienyl]benzenesulfonic acid
• SMILES: CC.CN(C)CCCOc1nc(N)nc(N2CCOCC2)n1.CNCCOc1nc(Nc2ccc(/C=C/C(C)/C=C\C/C=C\CS(=O)(=O)O)c(S(=O)(=O)O)c2)nc(N2CCOCC2)n1
• InChI: InChI=1S/C26H36N6O8S2.C12H22N6O2.C2H6/c1-20(7-5-3-4-6-18-41(33,34)35)8-9-21-10-11-22(19-23(21)42(36,37)38)28-24-29-25(32-13-16-39-17-14-32)31-26(30-24)40-15-12-27-2;1-17(2)4-3-7-20-12-15-10(13)14-11(16-12)18-5-8-19-9-6-18;1-2/h4-11,19-20,27H,3,12-18H2,1-2H3,(H,33,34,35)(H,36,37,38)(H,28,29,30,31);3-9H2,1-2H3,(H2,13,14,15,16);1-2H3/b6-4-,7-5-,9-8+
• InChIKey: DMPDWYWPACYXRI-JLIWRROHSA-N
• XLogP: 2.98
• TPSA: 282.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.16
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propoxy]-6-morpholin-4-yl-1,3,5-triazin-2-amine;ethane;5-[[4-[2-(methylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(1E,4Z,7Z)-3-methyl-9-sulfonona-1,4,7-trienyl]benzenesulfonic acid?

The IUPAC name of 4-[3-(dimethylamino)propoxy]-6-morpholin-4-yl-1,3,5-triazin-2-amine;ethane;5-[[4-[2-(methylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(1E,4Z,7Z)-3-methyl-9-sulfonona-1,4,7-trienyl]benzenesulfonic acid (CID 142897409) is 4-[3-(dimethylamino)propoxy]-6-morpholin-4-yl-1,3,5-triazin-2-amine;ethane;5-[[4-[2-(methylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(1E,4Z,7Z)-3-methyl-9-sulfonona-1,4,7-trienyl]benzenesulfonic acid.

What is the SMILES notation for 4-[3-(dimethylamino)propoxy]-6-morpholin-4-yl-1,3,5-triazin-2-amine;ethane;5-[[4-[2-(methylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(1E,4Z,7Z)-3-methyl-9-sulfonona-1,4,7-trienyl]benzenesulfonic acid?

The canonical SMILES for 4-[3-(dimethylamino)propoxy]-6-morpholin-4-yl-1,3,5-triazin-2-amine;ethane;5-[[4-[2-(methylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(1E,4Z,7Z)-3-methyl-9-sulfonona-1,4,7-trienyl]benzenesulfonic acid is CC.CN(C)CCCOc1nc(N)nc(N2CCOCC2)n1.CNCCOc1nc(Nc2ccc(/C=C/C(C)/C=C\C/C=C\CS(=O)(=O)O)c(S(=O)(=O)O)c2)nc(N2CCOCC2)n1.

What is the InChIKey of 4-[3-(dimethylamino)propoxy]-6-morpholin-4-yl-1,3,5-triazin-2-amine;ethane;5-[[4-[2-(methylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(1E,4Z,7Z)-3-methyl-9-sulfonona-1,4,7-trienyl]benzenesulfonic acid?

The InChIKey is DMPDWYWPACYXRI-JLIWRROHSA-N. The full InChI is InChI=1S/C26H36N6O8S2.C12H22N6O2.C2H6/c1-20(7-5-3-4-6-18-41(33,34)35)8-9-21-10-11-22(19-23(21)42(36,37)38)28-24-29-25(32-13-16-39-17-14-32)31-26(30-24)40-15-12-27-2;1-17(2)4-3-7-20-12-15-10(13)14-11(16-12)18-5-8-19-9-6-18;1-2/h4-11,19-20,27H,3,12-18H2,1-2H3,(H,33,34,35)(H,36,37,38)(H,28,29,30,31);3-9H2,1-2H3,(H2,13,14,15,16);1-2H3/b6-4-,7-5-,9-8+;;.

What are the key properties of 4-[3-(dimethylamino)propoxy]-6-morpholin-4-yl-1,3,5-triazin-2-amine;ethane;5-[[4-[2-(methylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(1E,4Z,7Z)-3-methyl-9-sulfonona-1,4,7-trienyl]benzenesulfonic acid?

4-[3-(dimethylamino)propoxy]-6-morpholin-4-yl-1,3,5-triazin-2-amine;ethane;5-[[4-[2-(methylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(1E,4Z,7Z)-3-methyl-9-sulfonona-1,4,7-trienyl]benzenesulfonic acid has a molecular weight of 937.16 g/mol, XLogP of 2.98, 21 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(dimethylamino)propoxy]-6-morpholin-4-yl-1,3,5-triazin-2-amine;ethane;5-[[4-[2-(methylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(1E,4Z,7Z)-3-methyl-9-sulfonona-1,4,7-trienyl]benzenesulfonic acid is sourced from PubChem (CID 142897409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).