3-[5-[[5-[6-(methylamino)hexanoylamino]-6-oxoheptyl]carbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

C30H51N3O15S3 — CID 146326430

About 3-[5-[[5-[6-(methylamino)hexanoylamino]-6-oxoheptyl]carbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

3-[5-[[5-[6-(methylamino)hexanoylamino]-6-oxoheptyl]carbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (PubChem CID 146326430) has the molecular formula C30H51N3O15S3 and a molecular weight of 789.94 g/mol. Its IUPAC name is 3-[5-[[5-[6-(methylamino)hexanoylamino]-6-oxoheptyl]carbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[5-[[5-[6-(methylamino)hexanoylamino]-6-oxoheptyl]carbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
• PubChem CID: 146326430
• Molecular Formula: C30H51N3O15S3
• Molecular Weight: 789.94 g/mol
• Exact Mass: 789.25
• IUPAC Name: 3-[5-[[5-[6-(methylamino)hexanoylamino]-6-oxoheptyl]carbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
• SMILES: CNCCCCCC(=O)NC(CCCCNC(=O)c1cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c1)C(C)=O
• InChI: InChI=1S/C30H51N3O15S3/c1-23(34)25(33-28(35)12-4-3-6-13-31-2)11-5-7-14-32-30(36)24-21-26(46-15-8-18-49(37,38)39)29(48-17-10-20-51(43,44)45)27(22-24)47-16-9-19-50(40,41)42/h21-22,25,31H,3-20H2,1-2H3,(H,32,36)(H,33,35)(H,37,38,39)(H,40,41,42)(H,43,44,45)
• InChIKey: IFWGPNHLHUFHCS-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 278.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.94
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[5-[6-(methylamino)hexanoylamino]-6-oxoheptyl]carbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?

The IUPAC name of 3-[5-[[5-[6-(methylamino)hexanoylamino]-6-oxoheptyl]carbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (CID 146326430) is 3-[5-[[5-[6-(methylamino)hexanoylamino]-6-oxoheptyl]carbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.

What is the SMILES notation for 3-[5-[[5-[6-(methylamino)hexanoylamino]-6-oxoheptyl]carbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?

The canonical SMILES for 3-[5-[[5-[6-(methylamino)hexanoylamino]-6-oxoheptyl]carbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is CNCCCCCC(=O)NC(CCCCNC(=O)c1cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c1)C(C)=O.

What is the InChIKey of 3-[5-[[5-[6-(methylamino)hexanoylamino]-6-oxoheptyl]carbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?

The InChIKey is IFWGPNHLHUFHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N3O15S3/c1-23(34)25(33-28(35)12-4-3-6-13-31-2)11-5-7-14-32-30(36)24-21-26(46-15-8-18-49(37,38)39)29(48-17-10-20-51(43,44)45)27(22-24)47-16-9-19-50(40,41)42/h21-22,25,31H,3-20H2,1-2H3,(H,32,36)(H,33,35)(H,37,38,39)(H,40,41,42)(H,43,44,45).

What are the key properties of 3-[5-[[5-[6-(methylamino)hexanoylamino]-6-oxoheptyl]carbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?

3-[5-[[5-[6-(methylamino)hexanoylamino]-6-oxoheptyl]carbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid has a molecular weight of 789.94 g/mol, XLogP of 1.41, 29 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[5-[6-(methylamino)hexanoylamino]-6-oxoheptyl]carbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 146326430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).