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

C28H32N3O8S2+ — CID 59324396

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

5-[1-[3-[[9-(acetyloxymethyl)-5-sulfo-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentan-2-ylideneazanium (PubChem CID 59324396) has the molecular formula C28H32N3O8S2+ and a molecular weight of 602.71 g/mol. Its IUPAC name is 5-[1-[3-[[9-(acetyloxymethyl)-5-sulfo-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentan-2-ylideneazanium.

Molecular Properties

• Compound Name: 5-[1-[3-[[9-(acetyloxymethyl)-5-sulfo-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentan-2-ylideneazanium
• PubChem CID: 59324396
• Molecular Formula: C28H32N3O8S2+
• Molecular Weight: 602.71 g/mol
• Exact Mass: 602.16
• IUPAC Name: 5-[1-[3-[[9-(acetyloxymethyl)-5-sulfo-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)c2cccc(S(=O)(=O)O)c2-3)C1=O
• InChI: InChI=1S/C28H31N3O8S2/c1-16(29)5-4-12-40-23-14-26(34)31(28(23)35)11-10-25(33)30-18-8-9-20-21(13-18)22(15-39-17(2)32)19-6-3-7-24(27(19)20)41(36,37)38/h3,6-9,13,22-23,29H,4-5,10-12,14-15H2,1-2H3,(H,30,33)(H,36,37,38)/p+1
• InChIKey: LKZXHWSLOQDNBO-UHFFFAOYSA-O
• XLogP: 1.80
• TPSA: 172.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.71
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[1-[3-[[9-(acetyloxymethyl)-5-sulfo-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentan-2-ylideneazanium (CID 59324396) is 5-[1-[3-[[9-(acetyloxymethyl)-5-sulfo-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)-5-sulfo-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentan-2-ylideneazanium?

The canonical SMILES for 5-[1-[3-[[9-(acetyloxymethyl)-5-sulfo-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)c2cccc(S(=O)(=O)O)c2-3)C1=O.

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

The InChIKey is LKZXHWSLOQDNBO-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H31N3O8S2/c1-16(29)5-4-12-40-23-14-26(34)31(28(23)35)11-10-25(33)30-18-8-9-20-21(13-18)22(15-39-17(2)32)19-6-3-7-24(27(19)20)41(36,37)38/h3,6-9,13,22-23,29H,4-5,10-12,14-15H2,1-2H3,(H,30,33)(H,36,37,38)/p+1.

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

5-[1-[3-[[9-(acetyloxymethyl)-5-sulfo-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 1.80, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[3-[[9-(acetyloxymethyl)-5-sulfo-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentan-2-ylideneazanium is sourced from PubChem (CID 59324396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).