[2-[2-(2-methoxyethoxy)ethoxy]-5-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]phenyl]methyl-methylidene-phenylazanium

C36H41N2O4+ — CID 156683067

IUPAC[2-[2-(2-methoxyethoxy)ethoxy]-5-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]phenyl]methyl-methylidene-phenylazanium
SMILESC=[N+](Cc1cc(C(C)(C)c2ccc3c(c2)CN(c2ccccc2)CO3)ccc1OCCOCCOC)c1ccccc1
InChIInChI=1S/C36H41N2O4/c1-36(2,31-16-18-35-29(24-31)26-38(27-42-35)33-13-9-6-10-14-33)30-15-17-34(41-22-21-40-20-19-39-4)28(23-30)25-37(3)32-11-7-5-8-12-32/h5-18,23-24H,3,19-22,25-27H2,1-2,4H3/q+1
InChIKeyOLZZCXDXZLIZHE-UHFFFAOYSA-N
MW565.73 g/mol
LogP6.96
Rot. Bonds13

About [2-[2-(2-methoxyethoxy)ethoxy]-5-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]phenyl]methyl-methylidene-phenylazanium

[2-[2-(2-methoxyethoxy)ethoxy]-5-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]phenyl]methyl-methylidene-phenylazanium (PubChem CID 156683067) has the molecular formula C36H41N2O4+ and a molecular weight of 565.73 g/mol. Its IUPAC name is [2-[2-(2-methoxyethoxy)ethoxy]-5-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]phenyl]methyl-methylidene-phenylazanium.

Molecular Properties

Compound Name[2-[2-(2-methoxyethoxy)ethoxy]-5-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]phenyl]methyl-methylidene-phenylazanium
PubChem CID156683067
Molecular FormulaC36H41N2O4+
Molecular Weight565.73 g/mol
Exact Mass565.31
IUPAC Name[2-[2-(2-methoxyethoxy)ethoxy]-5-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]phenyl]methyl-methylidene-phenylazanium
SMILESC=[N+](Cc1cc(C(C)(C)c2ccc3c(c2)CN(c2ccccc2)CO3)ccc1OCCOCCOC)c1ccccc1
InChIInChI=1S/C36H41N2O4/c1-36(2,31-16-18-35-29(24-31)26-38(27-42-35)33-13-9-6-10-14-33)30-15-17-34(41-22-21-40-20-19-39-4)28(23-30)25-37(3)32-11-7-5-8-12-32/h5-18,23-24H,3,19-22,25-27H2,1-2,4H3/q+1
InChIKeyOLZZCXDXZLIZHE-UHFFFAOYSA-N
XLogP6.96
TPSA43.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.73
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methoxyethoxy)ethoxy]-5-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]phenyl]methyl-methylidene-phenylazanium?
The IUPAC name of [2-[2-(2-methoxyethoxy)ethoxy]-5-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]phenyl]methyl-methylidene-phenylazanium (CID 156683067) is [2-[2-(2-methoxyethoxy)ethoxy]-5-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]phenyl]methyl-methylidene-phenylazanium.
What is the SMILES notation for [2-[2-(2-methoxyethoxy)ethoxy]-5-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]phenyl]methyl-methylidene-phenylazanium?
The canonical SMILES for [2-[2-(2-methoxyethoxy)ethoxy]-5-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]phenyl]methyl-methylidene-phenylazanium is C=[N+](Cc1cc(C(C)(C)c2ccc3c(c2)CN(c2ccccc2)CO3)ccc1OCCOCCOC)c1ccccc1.
What is the InChIKey of [2-[2-(2-methoxyethoxy)ethoxy]-5-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]phenyl]methyl-methylidene-phenylazanium?
The InChIKey is OLZZCXDXZLIZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N2O4/c1-36(2,31-16-18-35-29(24-31)26-38(27-42-35)33-13-9-6-10-14-33)30-15-17-34(41-22-21-40-20-19-39-4)28(23-30)25-37(3)32-11-7-5-8-12-32/h5-18,23-24H,3,19-22,25-27H2,1-2,4H3/q+1.
What are the key properties of [2-[2-(2-methoxyethoxy)ethoxy]-5-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]phenyl]methyl-methylidene-phenylazanium?
[2-[2-(2-methoxyethoxy)ethoxy]-5-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]phenyl]methyl-methylidene-phenylazanium has a molecular weight of 565.73 g/mol, XLogP of 6.96, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methoxyethoxy)ethoxy]-5-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]phenyl]methyl-methylidene-phenylazanium is sourced from PubChem (CID 156683067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).