dodecanoic acid;(2-methyl-2-phenylpropyl)-λ2-stannane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

C34H51N3O4Sn — CID 173413321

About dodecanoic acid;(2-methyl-2-phenylpropyl)-λ2-stannane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

dodecanoic acid;(2-methyl-2-phenylpropyl)-λ2-stannane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 173413321) has the molecular formula C34H51N3O4Sn and a molecular weight of 684.51 g/mol. Its IUPAC name is dodecanoic acid;(2-methyl-2-phenylpropyl)-λ2-stannane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: dodecanoic acid;(2-methyl-2-phenylpropyl)-λ2-stannane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
• PubChem CID: 173413321
• Molecular Formula: C34H51N3O4Sn
• Molecular Weight: 684.51 g/mol
• Exact Mass: 685.29
• IUPAC Name: dodecanoic acid;(2-methyl-2-phenylpropyl)-λ2-stannane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
• SMILES: CC(C)(C[SnH])c1ccccc1.CCCCCCCCCCCC(=O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
• InChI: InChI=1S/C12H13N3O2.C12H24O2.C10H13.Sn.H/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-10(2,3)9-7-5-4-6-8-9;;/h7H,1-6H2;2-11H2,1H3,(H,13,14);4-8H,1H2,2-3H3
• InChIKey: KUYXEIRCYDFJBB-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 80.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.51
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dodecanoic acid;(2-methyl-2-phenylpropyl)-λ2-stannane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?

The IUPAC name of dodecanoic acid;(2-methyl-2-phenylpropyl)-λ2-stannane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 173413321) is dodecanoic acid;(2-methyl-2-phenylpropyl)-λ2-stannane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for dodecanoic acid;(2-methyl-2-phenylpropyl)-λ2-stannane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for dodecanoic acid;(2-methyl-2-phenylpropyl)-λ2-stannane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is CC(C)(C[SnH])c1ccccc1.CCCCCCCCCCCC(=O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.

What is the InChIKey of dodecanoic acid;(2-methyl-2-phenylpropyl)-λ2-stannane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?

The InChIKey is KUYXEIRCYDFJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C12H24O2.C10H13.Sn.H/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-10(2,3)9-7-5-4-6-8-9;;/h7H,1-6H2;2-11H2,1H3,(H,13,14);4-8H,1H2,2-3H3;;.

What are the key properties of dodecanoic acid;(2-methyl-2-phenylpropyl)-λ2-stannane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?

dodecanoic acid;(2-methyl-2-phenylpropyl)-λ2-stannane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 684.51 g/mol, XLogP of 5.46, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dodecanoic acid;(2-methyl-2-phenylpropyl)-λ2-stannane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 173413321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).