[5-acetamido-4,6-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-yl]imino-iminoazanium

C41H41N4O5+ — CID 6333394

IUPAC[5-acetamido-4,6-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-yl]imino-iminoazanium
SMILESCC(=O)NC1C(OCc2ccccc2)OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(N=[N+]=N)C1OCc1ccccc1
InChIInChI=1S/C41H40N4O5/c1-30(46)43-38-39(47-27-31-17-7-2-8-18-31)37(44-45-42)36(50-40(38)48-28-32-19-9-3-10-20-32)29-49-41(33-21-11-4-12-22-33,34-23-13-5-14-24-34)35-25-15-6-16-26-35/h2-26,36-40,42H,27-29H2,1H3/p+1
InChIKeyVNSPWOLZQGWHSG-UHFFFAOYSA-O
MW669.80 g/mol
LogP6.95
Rot. Bonds14

About [5-acetamido-4,6-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-yl]imino-iminoazanium

[5-acetamido-4,6-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-yl]imino-iminoazanium (PubChem CID 6333394) has the molecular formula C41H41N4O5+ and a molecular weight of 669.80 g/mol. Its IUPAC name is [5-acetamido-4,6-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-yl]imino-iminoazanium.

Molecular Properties

Compound Name[5-acetamido-4,6-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-yl]imino-iminoazanium
PubChem CID6333394
Molecular FormulaC41H41N4O5+
Molecular Weight669.80 g/mol
Exact Mass669.31
IUPAC Name[5-acetamido-4,6-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-yl]imino-iminoazanium
SMILESCC(=O)NC1C(OCc2ccccc2)OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(N=[N+]=N)C1OCc1ccccc1
InChIInChI=1S/C41H40N4O5/c1-30(46)43-38-39(47-27-31-17-7-2-8-18-31)37(44-45-42)36(50-40(38)48-28-32-19-9-3-10-20-32)29-49-41(33-21-11-4-12-22-33,34-23-13-5-14-24-34)35-25-15-6-16-26-35/h2-26,36-40,42H,27-29H2,1H3/p+1
InChIKeyVNSPWOLZQGWHSG-UHFFFAOYSA-O
XLogP6.95
TPSA116.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.80
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3S,4R,5R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide
CID 57370145
N-[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 45050683
2,3,4-tris(phenylmethoxy)-5-(trityloxymethyl)oxolane
CID 14779420
[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609
N-[(3R,4R,5S,6R)-2-ethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 102583190
N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2,5-bis(phenylmethoxy)oxan-3-yl]acetamide
CID 23266984
[2-hydroxy-4,5-bis(phenylmethoxy)-6-(trityloxymethyl)oxan-3-yl] acetate
CID 171122090
N-[(2S,3R,4R,5R,6S)-5-hydroxy-6-methyl-2,4-bis(phenylmethoxy)oxan-3-yl]acetamide
CID 52912718
N-[2-hydroxy-4,5-dimethoxy-6-(trityloxymethyl)oxan-3-yl]acetamide
CID 171123946
[(2R,3S,4S,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 124801836
[(2R,3R,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 14238633
N-[(2S,3S,4R,5S,6R)-2,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-3-yl]acetamide
CID 66860325

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-4,6-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-yl]imino-iminoazanium?
The IUPAC name of [5-acetamido-4,6-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-yl]imino-iminoazanium (CID 6333394) is [5-acetamido-4,6-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-yl]imino-iminoazanium.
What is the SMILES notation for [5-acetamido-4,6-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-yl]imino-iminoazanium?
The canonical SMILES for [5-acetamido-4,6-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-yl]imino-iminoazanium is CC(=O)NC1C(OCc2ccccc2)OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(N=[N+]=N)C1OCc1ccccc1.
What is the InChIKey of [5-acetamido-4,6-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-yl]imino-iminoazanium?
The InChIKey is VNSPWOLZQGWHSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H40N4O5/c1-30(46)43-38-39(47-27-31-17-7-2-8-18-31)37(44-45-42)36(50-40(38)48-28-32-19-9-3-10-20-32)29-49-41(33-21-11-4-12-22-33,34-23-13-5-14-24-34)35-25-15-6-16-26-35/h2-26,36-40,42H,27-29H2,1H3/p+1.
What are the key properties of [5-acetamido-4,6-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-yl]imino-iminoazanium?
[5-acetamido-4,6-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-yl]imino-iminoazanium has a molecular weight of 669.80 g/mol, XLogP of 6.95, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetamido-4,6-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-yl]imino-iminoazanium is sourced from PubChem (CID 6333394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).