N-[(1E,3E)-4-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide

C28H29N2O+ — CID 136645914

IUPACN-[(1E,3E)-4-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
SMILESCC[N+]1=C(/C=C/C=C/N(C(C)=O)c2ccccc2)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C28H29N2O/c1-5-29-25-19-18-22-13-9-10-16-24(22)27(25)28(3,4)26(29)17-11-12-20-30(21(2)31)23-14-7-6-8-15-23/h6-20H,5H2,1-4H3/q+1
InChIKeyOTGRCPTVMCRAGD-UHFFFAOYSA-N
MW409.55 g/mol
LogP6.36
Rot. Bonds5

About N-[(1E,3E)-4-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide

N-[(1E,3E)-4-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide (PubChem CID 136645914) has the molecular formula C28H29N2O+ and a molecular weight of 409.55 g/mol. Its IUPAC name is N-[(1E,3E)-4-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[(1E,3E)-4-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
PubChem CID136645914
Molecular FormulaC28H29N2O+
Molecular Weight409.55 g/mol
Exact Mass409.23
IUPAC NameN-[(1E,3E)-4-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
SMILESCC[N+]1=C(/C=C/C=C/N(C(C)=O)c2ccccc2)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C28H29N2O/c1-5-29-25-19-18-22-13-9-10-16-24(22)27(25)28(3,4)26(29)17-11-12-20-30(21(2)31)23-14-7-6-8-15-23/h6-20H,5H2,1-4H3/q+1
InChIKeyOTGRCPTVMCRAGD-UHFFFAOYSA-N
XLogP6.36
TPSA23.32 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.55
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(1E,3E,5E)-6-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)hexa-1,3,5-trienyl]-N-phenylacetamide
CID 135979530
N-[(1E,3E)-4-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
CID 135984666
4-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 159329200
2-[4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 75213196
N-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N-phenylacetamide
CID 555196
3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid
CID 54674344
3-ethyl-1,1-dimethyl-2-[(1E,3E)-7-methyl-7-(2H-naphthalen-2-id-1-yl)octa-1,3,5-trienyl]benzo[e]indol-3-ium;neodymium
CID 153394178
11-[(2Z)-2-[(E)-3-[3-(10-carboxydecyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]undecanoic acid
CID 53259770
10-[2-[(E,3Z)-3-[3-(8-carboxyoctyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]decanoic acid
CID 54674346
methyl 2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-1-phenylindol-1-ium-5-sulfinate
CID 138600443
1-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]ethanone
CID 139526451
3-[2-[(1E,3E,5E)-5-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate
CID 59025227

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E)-4-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide?
The IUPAC name of N-[(1E,3E)-4-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide (CID 136645914) is N-[(1E,3E)-4-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide.
What is the SMILES notation for N-[(1E,3E)-4-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide?
The canonical SMILES for N-[(1E,3E)-4-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide is CC[N+]1=C(/C=C/C=C/N(C(C)=O)c2ccccc2)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of N-[(1E,3E)-4-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide?
The InChIKey is OTGRCPTVMCRAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N2O/c1-5-29-25-19-18-22-13-9-10-16-24(22)27(25)28(3,4)26(29)17-11-12-20-30(21(2)31)23-14-7-6-8-15-23/h6-20H,5H2,1-4H3/q+1.
What are the key properties of N-[(1E,3E)-4-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide?
N-[(1E,3E)-4-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide has a molecular weight of 409.55 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E)-4-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide is sourced from PubChem (CID 136645914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).