5-[3-[3-[[3,5-dimethyl-4-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]propyl-methylamino]propylamino]-5-oxopentanoic acid

C38H47N4O9S+ — CID 121353927

About 5-[3-[3-[[3,5-dimethyl-4-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]propyl-methylamino]propylamino]-5-oxopentanoic acid

5-[3-[3-[[3,5-dimethyl-4-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]propyl-methylamino]propylamino]-5-oxopentanoic acid (PubChem CID 121353927) has the molecular formula C38H47N4O9S+ and a molecular weight of 735.88 g/mol. Its IUPAC name is 5-[3-[3-[[3,5-dimethyl-4-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]propyl-methylamino]propylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[3-[3-[[3,5-dimethyl-4-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]propyl-methylamino]propylamino]-5-oxopentanoic acid
• PubChem CID: 121353927
• Molecular Formula: C38H47N4O9S+
• Molecular Weight: 735.88 g/mol
• Exact Mass: 735.31
• IUPAC Name: 5-[3-[3-[[3,5-dimethyl-4-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]propyl-methylamino]propylamino]-5-oxopentanoic acid
• SMILES: Cc1cc(C(=O)NCCCN(C)CCCNC(=O)CCCC(=O)O)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)O)c2ccccc12
• InChI: InChI=1S/C38H46N4O9S/c1-26-24-28(37(46)40-19-10-21-41(3)20-9-18-39-33(43)16-8-17-34(44)45)25-27(2)36(26)51-38(47)35-29-12-4-6-14-31(29)42(22-11-23-52(48,49)50)32-15-7-5-13-30(32)35/h4-7,12-15,24-25H,8-11,16-23H2,1-3H3,(H3-,39,40,43,44,45,46,48,49,50)/p+1
• InChIKey: ZHERCOUDEUTGFN-UHFFFAOYSA-O
• XLogP: 4.21
• TPSA: 183.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	735.88
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-[[3,5-dimethyl-4-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]propyl-methylamino]propylamino]-5-oxopentanoic acid?

The IUPAC name of 5-[3-[3-[[3,5-dimethyl-4-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]propyl-methylamino]propylamino]-5-oxopentanoic acid (CID 121353927) is 5-[3-[3-[[3,5-dimethyl-4-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]propyl-methylamino]propylamino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[3-[3-[[3,5-dimethyl-4-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]propyl-methylamino]propylamino]-5-oxopentanoic acid?

The canonical SMILES for 5-[3-[3-[[3,5-dimethyl-4-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]propyl-methylamino]propylamino]-5-oxopentanoic acid is Cc1cc(C(=O)NCCCN(C)CCCNC(=O)CCCC(=O)O)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)O)c2ccccc12.

What is the InChIKey of 5-[3-[3-[[3,5-dimethyl-4-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]propyl-methylamino]propylamino]-5-oxopentanoic acid?

The InChIKey is ZHERCOUDEUTGFN-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H46N4O9S/c1-26-24-28(37(46)40-19-10-21-41(3)20-9-18-39-33(43)16-8-17-34(44)45)25-27(2)36(26)51-38(47)35-29-12-4-6-14-31(29)42(22-11-23-52(48,49)50)32-15-7-5-13-30(32)35/h4-7,12-15,24-25H,8-11,16-23H2,1-3H3,(H3-,39,40,43,44,45,46,48,49,50)/p+1.

What are the key properties of 5-[3-[3-[[3,5-dimethyl-4-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]propyl-methylamino]propylamino]-5-oxopentanoic acid?

5-[3-[3-[[3,5-dimethyl-4-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]propyl-methylamino]propylamino]-5-oxopentanoic acid has a molecular weight of 735.88 g/mol, XLogP of 4.21, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-[[3,5-dimethyl-4-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]propyl-methylamino]propylamino]-5-oxopentanoic acid is sourced from PubChem (CID 121353927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).