2-[3,5-bis(7-pyridin-2-ylheptoxy)phenyl]-1,8-naphthyridine;tetrahydrobromide

C38H48Br4N4O2 — CID 175579128

IUPAC2-[3,5-bis(7-pyridin-2-ylheptoxy)phenyl]-1,8-naphthyridine;tetrahydrobromide
SMILESBr.Br.Br.Br.c1ccc(CCCCCCCOc2cc(OCCCCCCCc3ccccn3)cc(-c3ccc4cccnc4n3)c2)nc1
InChIInChI=1S/C38H44N4O2.4BrH/c1(3-7-17-33-19-9-11-23-39-33)5-13-26-43-35-28-32(37-22-21-31-16-15-25-41-38(31)42-37)29-36(30-35)44-27-14-6-2-4-8-18-34-20-10-12-24-40-34;;;;/h9-12,15-16,19-25,28-30H,1-8,13-14,17-18,26-27H2;4*1H
InChIKeyBIDNGRGDFJRVCI-UHFFFAOYSA-N
MW912.44 g/mol
LogP11.54
Rot. Bonds19

About 2-[3,5-bis(7-pyridin-2-ylheptoxy)phenyl]-1,8-naphthyridine;tetrahydrobromide

2-[3,5-bis(7-pyridin-2-ylheptoxy)phenyl]-1,8-naphthyridine;tetrahydrobromide (PubChem CID 175579128) has the molecular formula C38H48Br4N4O2 and a molecular weight of 912.44 g/mol. Its IUPAC name is 2-[3,5-bis(7-pyridin-2-ylheptoxy)phenyl]-1,8-naphthyridine;tetrahydrobromide.

Molecular Properties

Compound Name2-[3,5-bis(7-pyridin-2-ylheptoxy)phenyl]-1,8-naphthyridine;tetrahydrobromide
PubChem CID175579128
Molecular FormulaC38H48Br4N4O2
Molecular Weight912.44 g/mol
Exact Mass908.05
IUPAC Name2-[3,5-bis(7-pyridin-2-ylheptoxy)phenyl]-1,8-naphthyridine;tetrahydrobromide
SMILESBr.Br.Br.Br.c1ccc(CCCCCCCOc2cc(OCCCCCCCc3ccccn3)cc(-c3ccc4cccnc4n3)c2)nc1
InChIInChI=1S/C38H44N4O2.4BrH/c1(3-7-17-33-19-9-11-23-39-33)5-13-26-43-35-28-32(37-22-21-31-16-15-25-41-38(31)42-37)29-36(30-35)44-27-14-6-2-4-8-18-34-20-10-12-24-40-34;;;;/h9-12,15-16,19-25,28-30H,1-8,13-14,17-18,26-27H2;4*1H
InChIKeyBIDNGRGDFJRVCI-UHFFFAOYSA-N
XLogP11.54
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.44
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(7-pyridin-2-ylheptoxy)phenyl]-1,8-naphthyridine;tetrahydrobromide?
The IUPAC name of 2-[3,5-bis(7-pyridin-2-ylheptoxy)phenyl]-1,8-naphthyridine;tetrahydrobromide (CID 175579128) is 2-[3,5-bis(7-pyridin-2-ylheptoxy)phenyl]-1,8-naphthyridine;tetrahydrobromide.
What is the SMILES notation for 2-[3,5-bis(7-pyridin-2-ylheptoxy)phenyl]-1,8-naphthyridine;tetrahydrobromide?
The canonical SMILES for 2-[3,5-bis(7-pyridin-2-ylheptoxy)phenyl]-1,8-naphthyridine;tetrahydrobromide is Br.Br.Br.Br.c1ccc(CCCCCCCOc2cc(OCCCCCCCc3ccccn3)cc(-c3ccc4cccnc4n3)c2)nc1.
What is the InChIKey of 2-[3,5-bis(7-pyridin-2-ylheptoxy)phenyl]-1,8-naphthyridine;tetrahydrobromide?
The InChIKey is BIDNGRGDFJRVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N4O2.4BrH/c1(3-7-17-33-19-9-11-23-39-33)5-13-26-43-35-28-32(37-22-21-31-16-15-25-41-38(31)42-37)29-36(30-35)44-27-14-6-2-4-8-18-34-20-10-12-24-40-34;;;;/h9-12,15-16,19-25,28-30H,1-8,13-14,17-18,26-27H2;4*1H.
What are the key properties of 2-[3,5-bis(7-pyridin-2-ylheptoxy)phenyl]-1,8-naphthyridine;tetrahydrobromide?
2-[3,5-bis(7-pyridin-2-ylheptoxy)phenyl]-1,8-naphthyridine;tetrahydrobromide has a molecular weight of 912.44 g/mol, XLogP of 11.54, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(7-pyridin-2-ylheptoxy)phenyl]-1,8-naphthyridine;tetrahydrobromide is sourced from PubChem (CID 175579128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).