2-[[2-[2-(acridin-9-ylamino)ethylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

C25H29N5O7 — CID 10207760

About 2-[[2-[2-(acridin-9-ylamino)ethylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

2-[[2-[2-(acridin-9-ylamino)ethylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (PubChem CID 10207760) has the molecular formula C25H29N5O7 and a molecular weight of 511.54 g/mol. Its IUPAC name is 2-[[2-[2-(acridin-9-ylamino)ethylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-(acridin-9-ylamino)ethylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
• PubChem CID: 10207760
• Molecular Formula: C25H29N5O7
• Molecular Weight: 511.54 g/mol
• Exact Mass: 511.21
• IUPAC Name: 2-[[2-[2-(acridin-9-ylamino)ethylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
• SMILES: O=C(O)CN(CCN(CC(=O)O)CC(=O)NCCNc1c2ccccc2nc2ccccc12)CC(=O)O
• InChI: InChI=1S/C25H29N5O7/c31-21(13-29(14-22(32)33)11-12-30(15-23(34)35)16-24(36)37)26-9-10-27-25-17-5-1-3-7-19(17)28-20-8-4-2-6-18(20)25/h1-8H,9-16H2,(H,26,31)(H,27,28)(H,32,33)(H,34,35)(H,36,37)
• InChIKey: ADRAJJAOVPUPQB-UHFFFAOYSA-N
• XLogP: 0.77
• TPSA: 172.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(acridin-9-ylamino)ethylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[[2-[2-(acridin-9-ylamino)ethylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (CID 10207760) is 2-[[2-[2-(acridin-9-ylamino)ethylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[2-(acridin-9-ylamino)ethylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[2-(acridin-9-ylamino)ethylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)NCCNc1c2ccccc2nc2ccccc12)CC(=O)O.

What is the InChIKey of 2-[[2-[2-(acridin-9-ylamino)ethylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

The InChIKey is ADRAJJAOVPUPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O7/c31-21(13-29(14-22(32)33)11-12-30(15-23(34)35)16-24(36)37)26-9-10-27-25-17-5-1-3-7-19(17)28-20-8-4-2-6-18(20)25/h1-8H,9-16H2,(H,26,31)(H,27,28)(H,32,33)(H,34,35)(H,36,37).

What are the key properties of 2-[[2-[2-(acridin-9-ylamino)ethylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

2-[[2-[2-(acridin-9-ylamino)ethylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid has a molecular weight of 511.54 g/mol, XLogP of 0.77, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-(acridin-9-ylamino)ethylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 10207760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).