CID 59122667

C32H36ClN4O2+ — CID 59122667

About CID 59122667

CID 59122667 (PubChem CID 59122667) has the molecular formula C32H36ClN4O2+ and a molecular weight of 544.12 g/mol.

Molecular Properties

• Compound Name: CID 59122667
• PubChem CID: 59122667
• Molecular Formula: C32H36ClN4O2+
• Molecular Weight: 544.12 g/mol
• Exact Mass: 543.25
• IUPAC Name: —
• SMILES: O=C(OC1CCCCC1)N1CCC(c2c3ncccc3c(CCCn3ccnc3)c[c+]3cc(Cl)ccc23)CC1
• InChI: InChI=1S/C32H36ClN4O2/c33-26-10-11-28-25(21-26)20-24(6-5-16-36-19-15-34-22-36)29-9-4-14-35-31(29)30(28)23-12-17-37(18-13-23)32(38)39-27-7-2-1-3-8-27/h4,9-11,14-15,19-23,27H,1-3,5-8,12-13,16-18H2/q+1
• InChIKey: VCCWJBGXAGABEU-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.12
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 59122667?

The IUPAC name of CID 59122667 (CID 59122667) is not available.

What is the SMILES notation for CID 59122667?

The canonical SMILES for CID 59122667 is O=C(OC1CCCCC1)N1CCC(c2c3ncccc3c(CCCn3ccnc3)c[c+]3cc(Cl)ccc23)CC1.

What is the InChIKey of CID 59122667?

The InChIKey is VCCWJBGXAGABEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN4O2/c33-26-10-11-28-25(21-26)20-24(6-5-16-36-19-15-34-22-36)29-9-4-14-35-31(29)30(28)23-12-17-37(18-13-23)32(38)39-27-7-2-1-3-8-27/h4,9-11,14-15,19-23,27H,1-3,5-8,12-13,16-18H2/q+1.

What are the key properties of CID 59122667?

CID 59122667 has a molecular weight of 544.12 g/mol, XLogP of 7.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 59122667 is sourced from PubChem (CID 59122667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).