CID 59122680

C28H35BClN4O+ — CID 59122680

IUPAC—
SMILESCB(O)N1CCC([C+]2c3ccc(Cl)cc3CC(CCCn3cnc(C)c3C)c3cccnc32)CC1
InChIInChI=1S/C28H35BClN4O/c1-19-20(2)33(18-32-19)13-5-6-22-16-23-17-24(30)8-9-25(23)27(28-26(22)7-4-12-31-28)21-10-14-34(15-11-21)29(3)35/h4,7-9,12,17-18,21-22,35H,5-6,10-11,13-16H2,1-3H3/q+1
InChIKeyMGVBPQOHZSFBJI-UHFFFAOYSA-N
MW489.88 g/mol
LogP5.46
Rot. Bonds6

About CID 59122680

CID 59122680 (PubChem CID 59122680) has the molecular formula C28H35BClN4O+ and a molecular weight of 489.88 g/mol.

Molecular Properties

Compound NameCID 59122680
PubChem CID59122680
Molecular FormulaC28H35BClN4O+
Molecular Weight489.88 g/mol
Exact Mass489.26
IUPAC Name—
SMILESCB(O)N1CCC([C+]2c3ccc(Cl)cc3CC(CCCn3cnc(C)c3C)c3cccnc32)CC1
InChIInChI=1S/C28H35BClN4O/c1-19-20(2)33(18-32-19)13-5-6-22-16-23-17-24(30)8-9-25(23)27(28-26(22)7-4-12-31-28)21-10-14-34(15-11-21)29(3)35/h4,7-9,12,17-18,21-22,35H,5-6,10-11,13-16H2,1-3H3/q+1
InChIKeyMGVBPQOHZSFBJI-UHFFFAOYSA-N
XLogP5.46
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.88
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59122680?
The IUPAC name of CID 59122680 (CID 59122680) is not available.
What is the SMILES notation for CID 59122680?
The canonical SMILES for CID 59122680 is CB(O)N1CCC([C+]2c3ccc(Cl)cc3CC(CCCn3cnc(C)c3C)c3cccnc32)CC1.
What is the InChIKey of CID 59122680?
The InChIKey is MGVBPQOHZSFBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BClN4O/c1-19-20(2)33(18-32-19)13-5-6-22-16-23-17-24(30)8-9-25(23)27(28-26(22)7-4-12-31-28)21-10-14-34(15-11-21)29(3)35/h4,7-9,12,17-18,21-22,35H,5-6,10-11,13-16H2,1-3H3/q+1.
What are the key properties of CID 59122680?
CID 59122680 has a molecular weight of 489.88 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59122680 is sourced from PubChem (CID 59122680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).