[3-(acridin-9-ylamino)-5-(propanoylamino)phenyl]methyl [4-[bis(2-chloroethyl)amino]phenyl] carbonate

C34H32Cl2N4O4 — CID 25016254

About [3-(acridin-9-ylamino)-5-(propanoylamino)phenyl]methyl [4-[bis(2-chloroethyl)amino]phenyl] carbonate

[3-(acridin-9-ylamino)-5-(propanoylamino)phenyl]methyl [4-[bis(2-chloroethyl)amino]phenyl] carbonate (PubChem CID 25016254) has the molecular formula C34H32Cl2N4O4 and a molecular weight of 631.56 g/mol. Its IUPAC name is [3-(acridin-9-ylamino)-5-(propanoylamino)phenyl]methyl [4-[bis(2-chloroethyl)amino]phenyl] carbonate.

Molecular Properties

• Compound Name: [3-(acridin-9-ylamino)-5-(propanoylamino)phenyl]methyl [4-[bis(2-chloroethyl)amino]phenyl] carbonate
• PubChem CID: 25016254
• Molecular Formula: C34H32Cl2N4O4
• Molecular Weight: 631.56 g/mol
• Exact Mass: 630.18
• IUPAC Name: [3-(acridin-9-ylamino)-5-(propanoylamino)phenyl]methyl [4-[bis(2-chloroethyl)amino]phenyl] carbonate
• SMILES: CCC(=O)Nc1cc(COC(=O)Oc2ccc(N(CCCl)CCCl)cc2)cc(Nc2c3ccccc3nc3ccccc23)c1
• InChI: InChI=1S/C34H32Cl2N4O4/c1-2-32(41)37-24-19-23(22-43-34(42)44-27-13-11-26(12-14-27)40(17-15-35)18-16-36)20-25(21-24)38-33-28-7-3-5-9-30(28)39-31-10-6-4-8-29(31)33/h3-14,19-21H,2,15-18,22H2,1H3,(H,37,41)(H,38,39)
• InChIKey: QUDAQRMBHVHZHC-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.56
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(acridin-9-ylamino)-5-(propanoylamino)phenyl]methyl [4-[bis(2-chloroethyl)amino]phenyl] carbonate?

The IUPAC name of [3-(acridin-9-ylamino)-5-(propanoylamino)phenyl]methyl [4-[bis(2-chloroethyl)amino]phenyl] carbonate (CID 25016254) is [3-(acridin-9-ylamino)-5-(propanoylamino)phenyl]methyl [4-[bis(2-chloroethyl)amino]phenyl] carbonate.

What is the SMILES notation for [3-(acridin-9-ylamino)-5-(propanoylamino)phenyl]methyl [4-[bis(2-chloroethyl)amino]phenyl] carbonate?

The canonical SMILES for [3-(acridin-9-ylamino)-5-(propanoylamino)phenyl]methyl [4-[bis(2-chloroethyl)amino]phenyl] carbonate is CCC(=O)Nc1cc(COC(=O)Oc2ccc(N(CCCl)CCCl)cc2)cc(Nc2c3ccccc3nc3ccccc23)c1.

What is the InChIKey of [3-(acridin-9-ylamino)-5-(propanoylamino)phenyl]methyl [4-[bis(2-chloroethyl)amino]phenyl] carbonate?

The InChIKey is QUDAQRMBHVHZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32Cl2N4O4/c1-2-32(41)37-24-19-23(22-43-34(42)44-27-13-11-26(12-14-27)40(17-15-35)18-16-36)20-25(21-24)38-33-28-7-3-5-9-30(28)39-31-10-6-4-8-29(31)33/h3-14,19-21H,2,15-18,22H2,1H3,(H,37,41)(H,38,39).

What are the key properties of [3-(acridin-9-ylamino)-5-(propanoylamino)phenyl]methyl [4-[bis(2-chloroethyl)amino]phenyl] carbonate?

[3-(acridin-9-ylamino)-5-(propanoylamino)phenyl]methyl [4-[bis(2-chloroethyl)amino]phenyl] carbonate has a molecular weight of 631.56 g/mol, XLogP of 8.48, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(acridin-9-ylamino)-5-(propanoylamino)phenyl]methyl [4-[bis(2-chloroethyl)amino]phenyl] carbonate is sourced from PubChem (CID 25016254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).