[[3-bromo-5-[8-(1,3-dioxolan-2-yl)octoxy]phenyl]-phenylmethyl]imino-methyliminoazanium

C25H33BrN3O3+ — CID 71113305

IUPAC[[3-bromo-5-[8-(1,3-dioxolan-2-yl)octoxy]phenyl]-phenylmethyl]imino-methyliminoazanium
SMILESCN=[N+]=NC(c1ccccc1)c1cc(Br)cc(OCCCCCCCCC2OCCO2)c1
InChIInChI=1S/C25H33BrN3O3/c1-27-29-28-25(20-11-7-6-8-12-20)21-17-22(26)19-23(18-21)30-14-10-5-3-2-4-9-13-24-31-15-16-32-24/h6-8,11-12,17-19,24-25H,2-5,9-10,13-16H2,1H3/q+1
InChIKeyQUROHQPGJZRNDQ-UHFFFAOYSA-N
MW503.46 g/mol
LogP6.62
Rot. Bonds13

About [[3-bromo-5-[8-(1,3-dioxolan-2-yl)octoxy]phenyl]-phenylmethyl]imino-methyliminoazanium

[[3-bromo-5-[8-(1,3-dioxolan-2-yl)octoxy]phenyl]-phenylmethyl]imino-methyliminoazanium (PubChem CID 71113305) has the molecular formula C25H33BrN3O3+ and a molecular weight of 503.46 g/mol. Its IUPAC name is [[3-bromo-5-[8-(1,3-dioxolan-2-yl)octoxy]phenyl]-phenylmethyl]imino-methyliminoazanium.

Molecular Properties

Compound Name[[3-bromo-5-[8-(1,3-dioxolan-2-yl)octoxy]phenyl]-phenylmethyl]imino-methyliminoazanium
PubChem CID71113305
Molecular FormulaC25H33BrN3O3+
Molecular Weight503.46 g/mol
Exact Mass502.17
IUPAC Name[[3-bromo-5-[8-(1,3-dioxolan-2-yl)octoxy]phenyl]-phenylmethyl]imino-methyliminoazanium
SMILESCN=[N+]=NC(c1ccccc1)c1cc(Br)cc(OCCCCCCCCC2OCCO2)c1
InChIInChI=1S/C25H33BrN3O3/c1-27-29-28-25(20-11-7-6-8-12-20)21-17-22(26)19-23(18-21)30-14-10-5-3-2-4-9-13-24-31-15-16-32-24/h6-8,11-12,17-19,24-25H,2-5,9-10,13-16H2,1H3/q+1
InChIKeyQUROHQPGJZRNDQ-UHFFFAOYSA-N
XLogP6.62
TPSA66.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.46
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [[3-bromo-5-[8-(1,3-dioxolan-2-yl)octoxy]phenyl]-phenylmethyl]imino-methyliminoazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[3-bromo-5-[8-(1,3-dioxolan-2-yl)octoxy]phenyl]-phenylmethyl]imino-methyliminoazanium?
The IUPAC name of [[3-bromo-5-[8-(1,3-dioxolan-2-yl)octoxy]phenyl]-phenylmethyl]imino-methyliminoazanium (CID 71113305) is [[3-bromo-5-[8-(1,3-dioxolan-2-yl)octoxy]phenyl]-phenylmethyl]imino-methyliminoazanium.
What is the SMILES notation for [[3-bromo-5-[8-(1,3-dioxolan-2-yl)octoxy]phenyl]-phenylmethyl]imino-methyliminoazanium?
The canonical SMILES for [[3-bromo-5-[8-(1,3-dioxolan-2-yl)octoxy]phenyl]-phenylmethyl]imino-methyliminoazanium is CN=[N+]=NC(c1ccccc1)c1cc(Br)cc(OCCCCCCCCC2OCCO2)c1.
What is the InChIKey of [[3-bromo-5-[8-(1,3-dioxolan-2-yl)octoxy]phenyl]-phenylmethyl]imino-methyliminoazanium?
The InChIKey is QUROHQPGJZRNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN3O3/c1-27-29-28-25(20-11-7-6-8-12-20)21-17-22(26)19-23(18-21)30-14-10-5-3-2-4-9-13-24-31-15-16-32-24/h6-8,11-12,17-19,24-25H,2-5,9-10,13-16H2,1H3/q+1.
What are the key properties of [[3-bromo-5-[8-(1,3-dioxolan-2-yl)octoxy]phenyl]-phenylmethyl]imino-methyliminoazanium?
[[3-bromo-5-[8-(1,3-dioxolan-2-yl)octoxy]phenyl]-phenylmethyl]imino-methyliminoazanium has a molecular weight of 503.46 g/mol, XLogP of 6.62, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-bromo-5-[8-(1,3-dioxolan-2-yl)octoxy]phenyl]-phenylmethyl]imino-methyliminoazanium is sourced from PubChem (CID 71113305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).