2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-11-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-5-oxoundecanoic acid

C27H44N4O9S — CID 91492800

About 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-11-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-5-oxoundecanoic acid

2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-11-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-5-oxoundecanoic acid (PubChem CID 91492800) has the molecular formula C27H44N4O9S and a molecular weight of 600.74 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-11-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-5-oxoundecanoic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-11-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-5-oxoundecanoic acid
• PubChem CID: 91492800
• Molecular Formula: C27H44N4O9S
• Molecular Weight: 600.74 g/mol
• Exact Mass: 600.28
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-11-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-5-oxoundecanoic acid
• SMILES: CCn1c(O)cc(SCCCCCCC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1O
• InChI: InChI=1S/C27H44N4O9S/c1-2-31-23(33)17-22(26(31)38)41-16-6-4-3-5-7-20(32)8-9-21(27(39)40)30-14-12-28(18-24(34)35)10-11-29(13-15-30)19-25(36)37/h17,21,33,38H,2-16,18-19H2,1H3,(H,34,35)(H,36,37)(H,39,40)
• InChIKey: BCKMBTBDLJUQHM-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 184.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.74
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-11-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-5-oxoundecanoic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-11-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-5-oxoundecanoic acid (CID 91492800) is 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-11-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-5-oxoundecanoic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-11-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-5-oxoundecanoic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-11-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-5-oxoundecanoic acid is CCn1c(O)cc(SCCCCCCC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1O.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-11-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-5-oxoundecanoic acid?

The InChIKey is BCKMBTBDLJUQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O9S/c1-2-31-23(33)17-22(26(31)38)41-16-6-4-3-5-7-20(32)8-9-21(27(39)40)30-14-12-28(18-24(34)35)10-11-29(13-15-30)19-25(36)37/h17,21,33,38H,2-16,18-19H2,1H3,(H,34,35)(H,36,37)(H,39,40).

What are the key properties of 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-11-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-5-oxoundecanoic acid?

2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-11-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-5-oxoundecanoic acid has a molecular weight of 600.74 g/mol, XLogP of 1.85, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-11-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-5-oxoundecanoic acid is sourced from PubChem (CID 91492800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).