2-methyl-3-[3-[4-[3-[(3-methyl-1,4-dioxonaphthalen-2-yl)amino]propylamino]butylamino]propylamino]naphthalene-1,4-dione

C32H38N4O4 — CID 10602591

About 2-methyl-3-[3-[4-[3-[(3-methyl-1,4-dioxonaphthalen-2-yl)amino]propylamino]butylamino]propylamino]naphthalene-1,4-dione

2-methyl-3-[3-[4-[3-[(3-methyl-1,4-dioxonaphthalen-2-yl)amino]propylamino]butylamino]propylamino]naphthalene-1,4-dione (PubChem CID 10602591) has the molecular formula C32H38N4O4 and a molecular weight of 542.68 g/mol. Its IUPAC name is 2-methyl-3-[3-[4-[3-[(3-methyl-1,4-dioxonaphthalen-2-yl)amino]propylamino]butylamino]propylamino]naphthalene-1,4-dione.

Molecular Properties

• Compound Name: 2-methyl-3-[3-[4-[3-[(3-methyl-1,4-dioxonaphthalen-2-yl)amino]propylamino]butylamino]propylamino]naphthalene-1,4-dione
• PubChem CID: 10602591
• Molecular Formula: C32H38N4O4
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.29
• IUPAC Name: 2-methyl-3-[3-[4-[3-[(3-methyl-1,4-dioxonaphthalen-2-yl)amino]propylamino]butylamino]propylamino]naphthalene-1,4-dione
• SMILES: CC1=C(NCCCNCCCCNCCCNC2=C(C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C32H38N4O4/c1-21-27(31(39)25-13-5-3-11-23(25)29(21)37)35-19-9-17-33-15-7-8-16-34-18-10-20-36-28-22(2)30(38)24-12-4-6-14-26(24)32(28)40/h3-6,11-14,33-36H,7-10,15-20H2,1-2H3
• InChIKey: HWQQLHRSMYKCEU-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 116.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-[4-[3-[(3-methyl-1,4-dioxonaphthalen-2-yl)amino]propylamino]butylamino]propylamino]naphthalene-1,4-dione?

The IUPAC name of 2-methyl-3-[3-[4-[3-[(3-methyl-1,4-dioxonaphthalen-2-yl)amino]propylamino]butylamino]propylamino]naphthalene-1,4-dione (CID 10602591) is 2-methyl-3-[3-[4-[3-[(3-methyl-1,4-dioxonaphthalen-2-yl)amino]propylamino]butylamino]propylamino]naphthalene-1,4-dione.

What is the SMILES notation for 2-methyl-3-[3-[4-[3-[(3-methyl-1,4-dioxonaphthalen-2-yl)amino]propylamino]butylamino]propylamino]naphthalene-1,4-dione?

The canonical SMILES for 2-methyl-3-[3-[4-[3-[(3-methyl-1,4-dioxonaphthalen-2-yl)amino]propylamino]butylamino]propylamino]naphthalene-1,4-dione is CC1=C(NCCCNCCCCNCCCNC2=C(C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O.

What is the InChIKey of 2-methyl-3-[3-[4-[3-[(3-methyl-1,4-dioxonaphthalen-2-yl)amino]propylamino]butylamino]propylamino]naphthalene-1,4-dione?

The InChIKey is HWQQLHRSMYKCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O4/c1-21-27(31(39)25-13-5-3-11-23(25)29(21)37)35-19-9-17-33-15-7-8-16-34-18-10-20-36-28-22(2)30(38)24-12-4-6-14-26(24)32(28)40/h3-6,11-14,33-36H,7-10,15-20H2,1-2H3.

What are the key properties of 2-methyl-3-[3-[4-[3-[(3-methyl-1,4-dioxonaphthalen-2-yl)amino]propylamino]butylamino]propylamino]naphthalene-1,4-dione?

2-methyl-3-[3-[4-[3-[(3-methyl-1,4-dioxonaphthalen-2-yl)amino]propylamino]butylamino]propylamino]naphthalene-1,4-dione has a molecular weight of 542.68 g/mol, XLogP of 3.61, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-[3-[4-[3-[(3-methyl-1,4-dioxonaphthalen-2-yl)amino]propylamino]butylamino]propylamino]naphthalene-1,4-dione is sourced from PubChem (CID 10602591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).