[5-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]-4-oxopentyl] 2-methylprop-2-enoate;[9-(2,2-dimethylbutanoylamino)-4-oxononyl] 2-methylprop-2-enoate;[5-[4-(2,2-dimethylbutanoylamino)phenyl]-4-oxopentyl] 2-methylprop-2-enoate;tris(3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propane-1-sulfonate);tris(2-phosphonooxyethyl 2,2-dimethylbutanoate)

C128H225N6O45P3S3 — CID 162193087

About [5-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]-4-oxopentyl] 2-methylprop-2-enoate;[9-(2,2-dimethylbutanoylamino)-4-oxononyl] 2-methylprop-2-enoate;[5-[4-(2,2-dimethylbutanoylamino)phenyl]-4-oxopentyl] 2-methylprop-2-enoate;tris(3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propane-1-sulfonate);tris(2-phosphonooxyethyl 2,2-dimethylbutanoate)

[5-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]-4-oxopentyl] 2-methylprop-2-enoate;[9-(2,2-dimethylbutanoylamino)-4-oxononyl] 2-methylprop-2-enoate;[5-[4-(2,2-dimethylbutanoylamino)phenyl]-4-oxopentyl] 2-methylprop-2-enoate;tris(3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propane-1-sulfonate);tris(2-phosphonooxyethyl 2,2-dimethylbutanoate) (PubChem CID 162193087) has the molecular formula C128H225N6O45P3S3 and a molecular weight of 2757.33 g/mol. Its IUPAC name is [5-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]-4-oxopentyl] 2-methylprop-2-enoate;[9-(2,2-dimethylbutanoylamino)-4-oxononyl] 2-methylprop-2-enoate;[5-[4-(2,2-dimethylbutanoylamino)phenyl]-4-oxopentyl] 2-methylprop-2-enoate;tris(3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propane-1-sulfonate);tris(2-phosphonooxyethyl 2,2-dimethylbutanoate).

Molecular Properties

• Compound Name: [5-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]-4-oxopentyl] 2-methylprop-2-enoate;[9-(2,2-dimethylbutanoylamino)-4-oxononyl] 2-methylprop-2-enoate;[5-[4-(2,2-dimethylbutanoylamino)phenyl]-4-oxopentyl] 2-methylprop-2-enoate;tris(3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propane-1-sulfonate);tris(2-phosphonooxyethyl 2,2-dimethylbutanoate)
• PubChem CID: 162193087
• Molecular Formula: C128H225N6O45P3S3
• Molecular Weight: 2757.33 g/mol
• Exact Mass: 2755.39
• IUPAC Name: [5-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]-4-oxopentyl] 2-methylprop-2-enoate;[9-(2,2-dimethylbutanoylamino)-4-oxononyl] 2-methylprop-2-enoate;[5-[4-(2,2-dimethylbutanoylamino)phenyl]-4-oxopentyl] 2-methylprop-2-enoate;tris(3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propane-1-sulfonate);tris(2-phosphonooxyethyl 2,2-dimethylbutanoate)
• SMILES: C=C(C)C(=O)OCCCC(=O)CCCCCNC(=O)C(C)(C)CC.C=C(C)C(=O)OCCCC(=O)Cc1ccc(NC(=O)C(C)(C)CC)cc1.C=C(C)C(=O)OCCCC(=O)Cc1cccc2c(NC(=O)C(C)(C)CC)cccc12.CCC(C)(C)C(=O)OCCOP(=O)(O)O.CCC(C)(C)C(=O)OCCOP(=O)(O)O.CCC(C)(C)C(=O)OCCOP(=O)(O)O.CCC(C)(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-].CCC(C)(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-].CCC(C)(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C25H31NO4.C21H29NO4.C19H33NO4.3C13H27NO5S.3C8H17O6P/c1-6-25(4,5)24(29)26-22-14-8-12-20-18(10-7-13-21(20)22)16-19(27)11-9-15-30-23(28)17(2)3;1-6-21(4,5)20(25)22-17-11-9-16(10-12-17)14-18(23)8-7-13-26-19(24)15(2)3;1-6-19(4,5)18(23)20-13-9-7-8-11-16(21)12-10-14-24-17(22)15(2)3;3*1-6-13(2,3)12(15)19-10-9-14(4,5)8-7-11-20(16,17)18;3*1-4-8(2,3)7(9)13-5-6-14-15(10,11)12/h7-8,10,12-14H,2,6,9,11,15-16H2,1,3-5H3,(H,26,29);9-12H,2,6-8,13-14H2,1,3-5H3,(H,22,25);2,6-14H2,1,3-5H3,(H,20,23);3*6-11H2,1-5H3;3*4-6H2,1-3H3,(H2,10,11,12)
• InChIKey: ZQORKXNJLFTBEQ-UHFFFAOYSA-N
• XLogP: 19.02
• TPSA: 747.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 39
• Rotatable Bonds: 78
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2757.33
LogP ≤ 5	19.02
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]-4-oxopentyl] 2-methylprop-2-enoate;[9-(2,2-dimethylbutanoylamino)-4-oxononyl] 2-methylprop-2-enoate;[5-[4-(2,2-dimethylbutanoylamino)phenyl]-4-oxopentyl] 2-methylprop-2-enoate;tris(3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propane-1-sulfonate);tris(2-phosphonooxyethyl 2,2-dimethylbutanoate)?

The IUPAC name of [5-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]-4-oxopentyl] 2-methylprop-2-enoate;[9-(2,2-dimethylbutanoylamino)-4-oxononyl] 2-methylprop-2-enoate;[5-[4-(2,2-dimethylbutanoylamino)phenyl]-4-oxopentyl] 2-methylprop-2-enoate;tris(3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propane-1-sulfonate);tris(2-phosphonooxyethyl 2,2-dimethylbutanoate) (CID 162193087) is [5-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]-4-oxopentyl] 2-methylprop-2-enoate;[9-(2,2-dimethylbutanoylamino)-4-oxononyl] 2-methylprop-2-enoate;[5-[4-(2,2-dimethylbutanoylamino)phenyl]-4-oxopentyl] 2-methylprop-2-enoate;tris(3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propane-1-sulfonate);tris(2-phosphonooxyethyl 2,2-dimethylbutanoate).

What is the SMILES notation for [5-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]-4-oxopentyl] 2-methylprop-2-enoate;[9-(2,2-dimethylbutanoylamino)-4-oxononyl] 2-methylprop-2-enoate;[5-[4-(2,2-dimethylbutanoylamino)phenyl]-4-oxopentyl] 2-methylprop-2-enoate;tris(3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propane-1-sulfonate);tris(2-phosphonooxyethyl 2,2-dimethylbutanoate)?

The canonical SMILES for [5-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]-4-oxopentyl] 2-methylprop-2-enoate;[9-(2,2-dimethylbutanoylamino)-4-oxononyl] 2-methylprop-2-enoate;[5-[4-(2,2-dimethylbutanoylamino)phenyl]-4-oxopentyl] 2-methylprop-2-enoate;tris(3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propane-1-sulfonate);tris(2-phosphonooxyethyl 2,2-dimethylbutanoate) is C=C(C)C(=O)OCCCC(=O)CCCCCNC(=O)C(C)(C)CC.C=C(C)C(=O)OCCCC(=O)Cc1ccc(NC(=O)C(C)(C)CC)cc1.C=C(C)C(=O)OCCCC(=O)Cc1cccc2c(NC(=O)C(C)(C)CC)cccc12.CCC(C)(C)C(=O)OCCOP(=O)(O)O.CCC(C)(C)C(=O)OCCOP(=O)(O)O.CCC(C)(C)C(=O)OCCOP(=O)(O)O.CCC(C)(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-].CCC(C)(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-].CCC(C)(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-].

What is the InChIKey of [5-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]-4-oxopentyl] 2-methylprop-2-enoate;[9-(2,2-dimethylbutanoylamino)-4-oxononyl] 2-methylprop-2-enoate;[5-[4-(2,2-dimethylbutanoylamino)phenyl]-4-oxopentyl] 2-methylprop-2-enoate;tris(3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propane-1-sulfonate);tris(2-phosphonooxyethyl 2,2-dimethylbutanoate)?

The InChIKey is ZQORKXNJLFTBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4.C21H29NO4.C19H33NO4.3C13H27NO5S.3C8H17O6P/c1-6-25(4,5)24(29)26-22-14-8-12-20-18(10-7-13-21(20)22)16-19(27)11-9-15-30-23(28)17(2)3;1-6-21(4,5)20(25)22-17-11-9-16(10-12-17)14-18(23)8-7-13-26-19(24)15(2)3;1-6-19(4,5)18(23)20-13-9-7-8-11-16(21)12-10-14-24-17(22)15(2)3;3*1-6-13(2,3)12(15)19-10-9-14(4,5)8-7-11-20(16,17)18;3*1-4-8(2,3)7(9)13-5-6-14-15(10,11)12/h7-8,10,12-14H,2,6,9,11,15-16H2,1,3-5H3,(H,26,29);9-12H,2,6-8,13-14H2,1,3-5H3,(H,22,25);2,6-14H2,1,3-5H3,(H,20,23);3*6-11H2,1-5H3;3*4-6H2,1-3H3,(H2,10,11,12).

What are the key properties of [5-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]-4-oxopentyl] 2-methylprop-2-enoate;[9-(2,2-dimethylbutanoylamino)-4-oxononyl] 2-methylprop-2-enoate;[5-[4-(2,2-dimethylbutanoylamino)phenyl]-4-oxopentyl] 2-methylprop-2-enoate;tris(3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propane-1-sulfonate);tris(2-phosphonooxyethyl 2,2-dimethylbutanoate)?

[5-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]-4-oxopentyl] 2-methylprop-2-enoate;[9-(2,2-dimethylbutanoylamino)-4-oxononyl] 2-methylprop-2-enoate;[5-[4-(2,2-dimethylbutanoylamino)phenyl]-4-oxopentyl] 2-methylprop-2-enoate;tris(3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propane-1-sulfonate);tris(2-phosphonooxyethyl 2,2-dimethylbutanoate) has a molecular weight of 2757.33 g/mol, XLogP of 19.02, 78 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]-4-oxopentyl] 2-methylprop-2-enoate;[9-(2,2-dimethylbutanoylamino)-4-oxononyl] 2-methylprop-2-enoate;[5-[4-(2,2-dimethylbutanoylamino)phenyl]-4-oxopentyl] 2-methylprop-2-enoate;tris(3-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]propane-1-sulfonate);tris(2-phosphonooxyethyl 2,2-dimethylbutanoate) is sourced from PubChem (CID 162193087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).