5-[1-[3-[[9-(acetyloxymethyl)-7-(trioxidanylsulfanyl)-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentan-2-ylideneazanium

C28H32N3O8S2+ — CID 59324403

About 5-[1-[3-[[9-(acetyloxymethyl)-7-(trioxidanylsulfanyl)-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentan-2-ylideneazanium

5-[1-[3-[[9-(acetyloxymethyl)-7-(trioxidanylsulfanyl)-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentan-2-ylideneazanium (PubChem CID 59324403) has the molecular formula C28H32N3O8S2+ and a molecular weight of 602.71 g/mol. Its IUPAC name is 5-[1-[3-[[9-(acetyloxymethyl)-7-(trioxidanylsulfanyl)-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentan-2-ylideneazanium.

Molecular Properties

• Compound Name: 5-[1-[3-[[9-(acetyloxymethyl)-7-(trioxidanylsulfanyl)-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentan-2-ylideneazanium
• PubChem CID: 59324403
• Molecular Formula: C28H32N3O8S2+
• Molecular Weight: 602.71 g/mol
• Exact Mass: 602.16
• IUPAC Name: 5-[1-[3-[[9-(acetyloxymethyl)-7-(trioxidanylsulfanyl)-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentan-2-ylideneazanium
• SMILES: CC(=[NH2+])CCCSC1CC(=O)N(CCC(=O)Nc2ccc3c(c2)C(COC(C)=O)c2cc(SOOO)ccc2-3)C1=O
• InChI: InChI=1S/C28H31N3O8S2/c1-16(29)4-3-11-40-25-14-27(34)31(28(25)35)10-9-26(33)30-18-5-7-20-21-8-6-19(41-39-38-36)13-23(21)24(22(20)12-18)15-37-17(2)32/h5-8,12-13,24-25,29,36H,3-4,9-11,14-15H2,1-2H3,(H,30,33)/p+1
• InChIKey: DYPLTROHOJRIGN-UHFFFAOYSA-O
• XLogP: 2.98
• TPSA: 157.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.71
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-[[9-(acetyloxymethyl)-7-(trioxidanylsulfanyl)-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentan-2-ylideneazanium?

The IUPAC name of 5-[1-[3-[[9-(acetyloxymethyl)-7-(trioxidanylsulfanyl)-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentan-2-ylideneazanium (CID 59324403) is 5-[1-[3-[[9-(acetyloxymethyl)-7-(trioxidanylsulfanyl)-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentan-2-ylideneazanium.

What is the SMILES notation for 5-[1-[3-[[9-(acetyloxymethyl)-7-(trioxidanylsulfanyl)-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentan-2-ylideneazanium?

The canonical SMILES for 5-[1-[3-[[9-(acetyloxymethyl)-7-(trioxidanylsulfanyl)-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentan-2-ylideneazanium is CC(=[NH2+])CCCSC1CC(=O)N(CCC(=O)Nc2ccc3c(c2)C(COC(C)=O)c2cc(SOOO)ccc2-3)C1=O.

What is the InChIKey of 5-[1-[3-[[9-(acetyloxymethyl)-7-(trioxidanylsulfanyl)-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentan-2-ylideneazanium?

The InChIKey is DYPLTROHOJRIGN-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H31N3O8S2/c1-16(29)4-3-11-40-25-14-27(34)31(28(25)35)10-9-26(33)30-18-5-7-20-21-8-6-19(41-39-38-36)13-23(21)24(22(20)12-18)15-37-17(2)32/h5-8,12-13,24-25,29,36H,3-4,9-11,14-15H2,1-2H3,(H,30,33)/p+1.

What are the key properties of 5-[1-[3-[[9-(acetyloxymethyl)-7-(trioxidanylsulfanyl)-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentan-2-ylideneazanium?

5-[1-[3-[[9-(acetyloxymethyl)-7-(trioxidanylsulfanyl)-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentan-2-ylideneazanium has a molecular weight of 602.71 g/mol, XLogP of 2.98, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[3-[[9-(acetyloxymethyl)-7-(trioxidanylsulfanyl)-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentan-2-ylideneazanium is sourced from PubChem (CID 59324403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).