2-[2-[3-[3-(2-amino-2-oxoethyl)benzo[g][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]benzo[g][1,3]benzoxazol-3-yl]acetamide

C29H23N4O4+ — CID 54301298

IUPAC2-[2-[3-[3-(2-amino-2-oxoethyl)benzo[g][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]benzo[g][1,3]benzoxazol-3-yl]acetamide
SMILESNC(=O)CN1C(=CC=Cc2oc3c4ccccc4ccc3[n+]2CC(N)=O)Oc2c1ccc1ccccc21
InChIInChI=1S/C29H22N4O4/c30-24(34)16-32-22-14-12-18-6-1-3-8-20(18)28(22)36-26(32)10-5-11-27-33(17-25(31)35)23-15-13-19-7-2-4-9-21(19)29(23)37-27/h1-15H,16-17H2,(H3-,30,31,34,35)/p+1
InChIKeySEJONFPTAFZNPK-UHFFFAOYSA-O
MW491.53 g/mol
LogP3.75
Rot. Bonds6

About 2-[2-[3-[3-(2-amino-2-oxoethyl)benzo[g][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]benzo[g][1,3]benzoxazol-3-yl]acetamide

2-[2-[3-[3-(2-amino-2-oxoethyl)benzo[g][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]benzo[g][1,3]benzoxazol-3-yl]acetamide (PubChem CID 54301298) has the molecular formula C29H23N4O4+ and a molecular weight of 491.53 g/mol. Its IUPAC name is 2-[2-[3-[3-(2-amino-2-oxoethyl)benzo[g][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]benzo[g][1,3]benzoxazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[2-[3-[3-(2-amino-2-oxoethyl)benzo[g][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]benzo[g][1,3]benzoxazol-3-yl]acetamide
PubChem CID54301298
Molecular FormulaC29H23N4O4+
Molecular Weight491.53 g/mol
Exact Mass491.17
IUPAC Name2-[2-[3-[3-(2-amino-2-oxoethyl)benzo[g][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]benzo[g][1,3]benzoxazol-3-yl]acetamide
SMILESNC(=O)CN1C(=CC=Cc2oc3c4ccccc4ccc3[n+]2CC(N)=O)Oc2c1ccc1ccccc21
InChIInChI=1S/C29H22N4O4/c30-24(34)16-32-22-14-12-18-6-1-3-8-20(18)28(22)36-26(32)10-5-11-27-33(17-25(31)35)23-15-13-19-7-2-4-9-21(19)29(23)37-27/h1-15H,16-17H2,(H3-,30,31,34,35)/p+1
InChIKeySEJONFPTAFZNPK-UHFFFAOYSA-O
XLogP3.75
TPSA115.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

oxolan-2-yl 4-[2-[7-[3-[4-oxo-4-(oxolan-2-yloxy)butyl]benzo[g][1,3]benzoxazol-3-ium-2-yl]hepta-2,4,6-trienylidene]benzo[g][1,3]benzoxazol-3-yl]butanoate
CID 54493767
2-[[2-[2-[[3-[(2-sulfophenyl)methyl]benzo[g][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]benzo[g][1,3]benzoxazol-3-yl]methyl]benzenesulfonic acid
CID 59098833
2-[2-[[3-[(3-ethyl-2H-benzo[g][1,3]benzoxazol-2-yl)methylidene]-2,4-dioxocyclobutylidene]methyl]benzo[g][1,3]benzoxazol-3-ium-3-yl]acetic acid
CID 91467293
3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propanoic acid
CID 18710783
3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)benzo[f][1,3]benzoxazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid
CID 58471243
5-[2-[3-[3-(4-carboxybutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]pentanoic acid
CID 102086761
3-[3-ethyl-2-[3-[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid
CID 76840175
2-[4-[3-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]acetamide
CID 170839910
3-[(2Z)-2-[(E)-3-[3-(carboxymethyl)benzo[f][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(4-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid
CID 144799177
5-[2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]pentanoate
CID 163966077
2-[5-[2-methyl-4-(3-octylbenzo[g][1,3]benzoxazol-2-ylidene)but-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 58683353
3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoxazole
CID 3147

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[3-(2-amino-2-oxoethyl)benzo[g][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]benzo[g][1,3]benzoxazol-3-yl]acetamide?
The IUPAC name of 2-[2-[3-[3-(2-amino-2-oxoethyl)benzo[g][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]benzo[g][1,3]benzoxazol-3-yl]acetamide (CID 54301298) is 2-[2-[3-[3-(2-amino-2-oxoethyl)benzo[g][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]benzo[g][1,3]benzoxazol-3-yl]acetamide.
What is the SMILES notation for 2-[2-[3-[3-(2-amino-2-oxoethyl)benzo[g][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]benzo[g][1,3]benzoxazol-3-yl]acetamide?
The canonical SMILES for 2-[2-[3-[3-(2-amino-2-oxoethyl)benzo[g][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]benzo[g][1,3]benzoxazol-3-yl]acetamide is NC(=O)CN1C(=CC=Cc2oc3c4ccccc4ccc3[n+]2CC(N)=O)Oc2c1ccc1ccccc21.
What is the InChIKey of 2-[2-[3-[3-(2-amino-2-oxoethyl)benzo[g][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]benzo[g][1,3]benzoxazol-3-yl]acetamide?
The InChIKey is SEJONFPTAFZNPK-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H22N4O4/c30-24(34)16-32-22-14-12-18-6-1-3-8-20(18)28(22)36-26(32)10-5-11-27-33(17-25(31)35)23-15-13-19-7-2-4-9-21(19)29(23)37-27/h1-15H,16-17H2,(H3-,30,31,34,35)/p+1.
What are the key properties of 2-[2-[3-[3-(2-amino-2-oxoethyl)benzo[g][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]benzo[g][1,3]benzoxazol-3-yl]acetamide?
2-[2-[3-[3-(2-amino-2-oxoethyl)benzo[g][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]benzo[g][1,3]benzoxazol-3-yl]acetamide has a molecular weight of 491.53 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[3-(2-amino-2-oxoethyl)benzo[g][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]benzo[g][1,3]benzoxazol-3-yl]acetamide is sourced from PubChem (CID 54301298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).