3-[(2E)-3-[(Z)-2-bromobut-2-enyl]-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid

C35H32BrN2O4Se+ — CID 58471317

IUPAC3-[(2E)-3-[(Z)-2-bromobut-2-enyl]-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
SMILESC/C=C(\Br)CC1(C)/C(=C\c2[se]c3ccccc3[n+]2CCC(=O)O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C35H31BrN2O4Se/c1-3-22(36)21-35(2)29(20-30-37(18-16-31(39)40)27-14-8-9-15-28(27)43-30)38(19-17-32(41)42)34-26-13-7-5-11-24(26)23-10-4-6-12-25(23)33(34)35/h3-15,20H,16-19,21H2,1-2H3,(H-,39,40,41,42)/p+1/b22-3-
InChIKeyUKIZTUADOKFNOH-XQFZAKLLSA-O
MW703.52 g/mol
LogP7.25
Rot. Bonds9

About 3-[(2E)-3-[(Z)-2-bromobut-2-enyl]-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid

3-[(2E)-3-[(Z)-2-bromobut-2-enyl]-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid (PubChem CID 58471317) has the molecular formula C35H32BrN2O4Se+ and a molecular weight of 703.52 g/mol. Its IUPAC name is 3-[(2E)-3-[(Z)-2-bromobut-2-enyl]-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2E)-3-[(Z)-2-bromobut-2-enyl]-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
PubChem CID58471317
Molecular FormulaC35H32BrN2O4Se+
Molecular Weight703.52 g/mol
Exact Mass703.07
IUPAC Name3-[(2E)-3-[(Z)-2-bromobut-2-enyl]-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
SMILESC/C=C(\Br)CC1(C)/C(=C\c2[se]c3ccccc3[n+]2CCC(=O)O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C35H31BrN2O4Se/c1-3-22(36)21-35(2)29(20-30-37(18-16-31(39)40)27-14-8-9-15-28(27)43-30)38(19-17-32(41)42)34-26-13-7-5-11-24(26)23-10-4-6-12-25(23)33(34)35/h3-15,20H,16-19,21H2,1-2H3,(H-,39,40,41,42)/p+1/b22-3-
InChIKeyUKIZTUADOKFNOH-XQFZAKLLSA-O
XLogP7.25
TPSA81.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.52
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[(2Z)-2-[(2E,4E)-5-[3-(2-formyloxyethyl)-1,3-benzoselenazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
CID 58471144
3-[(2Z)-2-[(2E,4E)-5-[3-(2-carboxyethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
CID 144799147
2-[(1E,3E,5Z)-5-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-1,3-benzotellurazol-3-ium-3-carboxylic acid
CID 144799166
3-[2-[3-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid
CID 158736098
2-[[2-[5-[1-(2-carboxyethyl)-3-methyl-3-prop-2-enylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]methyl]butanedioic acid
CID 76796606
3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
CID 58471148
3-[2-[5-(3-benzyl-1,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid
CID 76796653
3-[(2E)-2-[[(3Z)-3-[[1-(2-carboxyethyl)-3,3-dimethylbenzo[g]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylbenzo[g]indol-1-yl]propanoic acid
CID 139261578
3-[(2Z)-2-[(2E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]-3-methylhexa-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
CID 123260406
3-[(2Z)-3-[(E)-3-bromoprop-2-enyl]-2-[(2Z,4E)-5-[8-ethoxy-3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]-3-fluoropenta-2,4-dienylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
CID 58471368
3-[(2Z)-2-[(2E,4E)-5-[1-ethyl-3-(2-formyloxyethyl)-4,5-dihydroimidazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
CID 58471255
3-[2-[2-[[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]methylidene]butylidene]-3,3-dimethylindol-1-yl]propanoic acid
CID 101123671

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-3-[(Z)-2-bromobut-2-enyl]-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid?
The IUPAC name of 3-[(2E)-3-[(Z)-2-bromobut-2-enyl]-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid (CID 58471317) is 3-[(2E)-3-[(Z)-2-bromobut-2-enyl]-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid.
What is the SMILES notation for 3-[(2E)-3-[(Z)-2-bromobut-2-enyl]-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid?
The canonical SMILES for 3-[(2E)-3-[(Z)-2-bromobut-2-enyl]-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid is C/C=C(\Br)CC1(C)/C(=C\c2[se]c3ccccc3[n+]2CCC(=O)O)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21.
What is the InChIKey of 3-[(2E)-3-[(Z)-2-bromobut-2-enyl]-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid?
The InChIKey is UKIZTUADOKFNOH-XQFZAKLLSA-O. The full InChI is InChI=1S/C35H31BrN2O4Se/c1-3-22(36)21-35(2)29(20-30-37(18-16-31(39)40)27-14-8-9-15-28(27)43-30)38(19-17-32(41)42)34-26-13-7-5-11-24(26)23-10-4-6-12-25(23)33(34)35/h3-15,20H,16-19,21H2,1-2H3,(H-,39,40,41,42)/p+1/b22-3-.
What are the key properties of 3-[(2E)-3-[(Z)-2-bromobut-2-enyl]-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid?
3-[(2E)-3-[(Z)-2-bromobut-2-enyl]-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid has a molecular weight of 703.52 g/mol, XLogP of 7.25, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-3-[(Z)-2-bromobut-2-enyl]-2-[[3-(2-carboxyethyl)-1,3-benzoselenazol-3-ium-2-yl]methylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid is sourced from PubChem (CID 58471317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).