CID 123461367

C18H22BrN3 — CID 123461367

IUPAC—
SMILESCC1=NC2(N=C1N)c1cc(Br)ccc1CC21CCCC(C)C1
InChIInChI=1S/C18H22BrN3/c1-11-4-3-7-17(9-11)10-13-5-6-14(19)8-15(13)18(17)21-12(2)16(20)22-18/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H2,20,22)
InChIKeyCWEHHKYIERBGPO-UHFFFAOYSA-N
MW360.30 g/mol
LogP4.19
Rot. Bonds

About CID 123461367

CID 123461367 (PubChem CID 123461367) has the molecular formula C18H22BrN3 and a molecular weight of 360.30 g/mol.

Molecular Properties

Compound NameCID 123461367
PubChem CID123461367
Molecular FormulaC18H22BrN3
Molecular Weight360.30 g/mol
Exact Mass359.10
IUPAC Name—
SMILESCC1=NC2(N=C1N)c1cc(Br)ccc1CC21CCCC(C)C1
InChIInChI=1S/C18H22BrN3/c1-11-4-3-7-17(9-11)10-13-5-6-14(19)8-15(13)18(17)21-12(2)16(20)22-18/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H2,20,22)
InChIKeyCWEHHKYIERBGPO-UHFFFAOYSA-N
XLogP4.19
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 123461367?
The IUPAC name of CID 123461367 (CID 123461367) is not available.
What is the SMILES notation for CID 123461367?
The canonical SMILES for CID 123461367 is CC1=NC2(N=C1N)c1cc(Br)ccc1CC21CCCC(C)C1.
What is the InChIKey of CID 123461367?
The InChIKey is CWEHHKYIERBGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3/c1-11-4-3-7-17(9-11)10-13-5-6-14(19)8-15(13)18(17)21-12(2)16(20)22-18/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H2,20,22).
What are the key properties of CID 123461367?
CID 123461367 has a molecular weight of 360.30 g/mol, XLogP of 4.19, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123461367 is sourced from PubChem (CID 123461367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).