CID 58281258

C24H27Br2N3 — CID 58281258

IUPAC—
SMILES[CH]C1CCN(c2cc(C)nc3c2c(C)cn3-c2c(Br)cc(C(C)C)cc2Br)CC1
InChIInChI=1S/C24H27Br2N3/c1-14(2)18-11-19(25)23(20(26)12-18)29-13-16(4)22-21(10-17(5)27-24(22)29)28-8-6-15(3)7-9-28/h3,10-15H,6-9H2,1-2,4-5H3
InChIKeyZCJPIJUXZNKNAF-UHFFFAOYSA-N
MW517.31 g/mol
LogP7.22
Rot. Bonds3

About CID 58281258

CID 58281258 (PubChem CID 58281258) has the molecular formula C24H27Br2N3 and a molecular weight of 517.31 g/mol.

Molecular Properties

Compound NameCID 58281258
PubChem CID58281258
Molecular FormulaC24H27Br2N3
Molecular Weight517.31 g/mol
Exact Mass515.06
IUPAC Name—
SMILES[CH]C1CCN(c2cc(C)nc3c2c(C)cn3-c2c(Br)cc(C(C)C)cc2Br)CC1
InChIInChI=1S/C24H27Br2N3/c1-14(2)18-11-19(25)23(20(26)12-18)29-13-16(4)22-21(10-17(5)27-24(22)29)28-8-6-15(3)7-9-28/h3,10-15H,6-9H2,1-2,4-5H3
InChIKeyZCJPIJUXZNKNAF-UHFFFAOYSA-N
XLogP7.22
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.31
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 58281258?
The IUPAC name of CID 58281258 (CID 58281258) is not available.
What is the SMILES notation for CID 58281258?
The canonical SMILES for CID 58281258 is [CH]C1CCN(c2cc(C)nc3c2c(C)cn3-c2c(Br)cc(C(C)C)cc2Br)CC1.
What is the InChIKey of CID 58281258?
The InChIKey is ZCJPIJUXZNKNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Br2N3/c1-14(2)18-11-19(25)23(20(26)12-18)29-13-16(4)22-21(10-17(5)27-24(22)29)28-8-6-15(3)7-9-28/h3,10-15H,6-9H2,1-2,4-5H3.
What are the key properties of CID 58281258?
CID 58281258 has a molecular weight of 517.31 g/mol, XLogP of 7.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58281258 is sourced from PubChem (CID 58281258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).