CID 58841302

C18H23BClN4- — CID 58841302

IUPAC—
SMILES[B-]n1c(CCCC)nc(Cl)c1[CH]N1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H23BClN4/c1-2-3-9-17-21-18(20)16(24(17)19)14-22-10-12-23(13-11-22)15-7-5-4-6-8-15/h4-8,14H,2-3,9-13H2,1H3/q-1
InChIKeySAHGPXZCOPDTPU-UHFFFAOYSA-N
MW341.68 g/mol
LogP3.14
Rot. Bonds6

About CID 58841302

CID 58841302 (PubChem CID 58841302) has the molecular formula C18H23BClN4- and a molecular weight of 341.68 g/mol.

Molecular Properties

Compound NameCID 58841302
PubChem CID58841302
Molecular FormulaC18H23BClN4-
Molecular Weight341.68 g/mol
Exact Mass341.17
IUPAC Name—
SMILES[B-]n1c(CCCC)nc(Cl)c1[CH]N1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H23BClN4/c1-2-3-9-17-21-18(20)16(24(17)19)14-22-10-12-23(13-11-22)15-7-5-4-6-8-15/h4-8,14H,2-3,9-13H2,1H3/q-1
InChIKeySAHGPXZCOPDTPU-UHFFFAOYSA-N
XLogP3.14
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.68
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58841302?
The IUPAC name of CID 58841302 (CID 58841302) is not available.
What is the SMILES notation for CID 58841302?
The canonical SMILES for CID 58841302 is [B-]n1c(CCCC)nc(Cl)c1[CH]N1CCN(c2ccccc2)CC1.
What is the InChIKey of CID 58841302?
The InChIKey is SAHGPXZCOPDTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BClN4/c1-2-3-9-17-21-18(20)16(24(17)19)14-22-10-12-23(13-11-22)15-7-5-4-6-8-15/h4-8,14H,2-3,9-13H2,1H3/q-1.
What are the key properties of CID 58841302?
CID 58841302 has a molecular weight of 341.68 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58841302 is sourced from PubChem (CID 58841302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).