2-carboxyethyl-[2-[6-[3-(2-carboxyethyl)-1-methyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-2-ylidene]-2-methylhex-4-en-2-yl]-4-[[2-[5-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-[2-[ethyl(methanethioyl)amino]-2-oxo-1-sulfanylethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]phenyl]azanium

C68H73N6O7S3+ — CID 163525225

IUPAC2-carboxyethyl-[2-[6-[3-(2-carboxyethyl)-1-methyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-2-ylidene]-2-methylhex-4-en-2-yl]-4-[[2-[5-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-[2-[ethyl(methanethioyl)amino]-2-oxo-1-sulfanylethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]phenyl]azanium
SMILESCCCN1C(=CC=c2sc(=C(S)C(=O)N(C=S)CC)n(CC(=O)Nc3ccc([NH2+]CCC(=O)O)c(C(C)(C)CC=CC=C4N(CCC(=O)O)c5ccc6ccccc6c5C4(C)Cc4ccc5ccccc5c4)c3)c2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C68H72N6O7S3/c1-8-37-72-53-23-15-14-22-50(53)67(5,6)56(72)32-31-55-63(80)74(65(84-55)62(83)64(81)71(9-2)43-82)42-58(75)70-48-28-29-52(69-36-33-59(76)77)51(40-48)66(3,4)35-17-16-24-57-68(7,41-44-25-26-45-18-10-11-20-47(45)39-44)61-49-21-13-12-19-46(49)27-30-54(61)73(57)38-34-60(78)79/h10-32,39-40,43,69,83H,8-9,33-38,41-42H2,1-7H3,(H,70,75)(H,76,77)(H,78,79)/p+1
InChIKeyDOEGDKTWAGUOLD-UHFFFAOYSA-O
MW1182.57 g/mol
LogP10.84
Rot. Bonds22

About 2-carboxyethyl-[2-[6-[3-(2-carboxyethyl)-1-methyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-2-ylidene]-2-methylhex-4-en-2-yl]-4-[[2-[5-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-[2-[ethyl(methanethioyl)amino]-2-oxo-1-sulfanylethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]phenyl]azanium

2-carboxyethyl-[2-[6-[3-(2-carboxyethyl)-1-methyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-2-ylidene]-2-methylhex-4-en-2-yl]-4-[[2-[5-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-[2-[ethyl(methanethioyl)amino]-2-oxo-1-sulfanylethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]phenyl]azanium (PubChem CID 163525225) has the molecular formula C68H73N6O7S3+ and a molecular weight of 1182.57 g/mol. Its IUPAC name is 2-carboxyethyl-[2-[6-[3-(2-carboxyethyl)-1-methyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-2-ylidene]-2-methylhex-4-en-2-yl]-4-[[2-[5-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-[2-[ethyl(methanethioyl)amino]-2-oxo-1-sulfanylethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]phenyl]azanium.

Molecular Properties

Compound Name2-carboxyethyl-[2-[6-[3-(2-carboxyethyl)-1-methyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-2-ylidene]-2-methylhex-4-en-2-yl]-4-[[2-[5-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-[2-[ethyl(methanethioyl)amino]-2-oxo-1-sulfanylethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]phenyl]azanium
PubChem CID163525225
Molecular FormulaC68H73N6O7S3+
Molecular Weight1182.57 g/mol
Exact Mass1181.47
IUPAC Name2-carboxyethyl-[2-[6-[3-(2-carboxyethyl)-1-methyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-2-ylidene]-2-methylhex-4-en-2-yl]-4-[[2-[5-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-[2-[ethyl(methanethioyl)amino]-2-oxo-1-sulfanylethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]phenyl]azanium
SMILESCCCN1C(=CC=c2sc(=C(S)C(=O)N(C=S)CC)n(CC(=O)Nc3ccc([NH2+]CCC(=O)O)c(C(C)(C)CC=CC=C4N(CCC(=O)O)c5ccc6ccccc6c5C4(C)Cc4ccc5ccccc5c4)c3)c2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C68H72N6O7S3/c1-8-37-72-53-23-15-14-22-50(53)67(5,6)56(72)32-31-55-63(80)74(65(84-55)62(83)64(81)71(9-2)43-82)42-58(75)70-48-28-29-52(69-36-33-59(76)77)51(40-48)66(3,4)35-17-16-24-57-68(7,41-44-25-26-45-18-10-11-20-47(45)39-44)61-49-21-13-12-19-46(49)27-30-54(61)73(57)38-34-60(78)79/h10-32,39-40,43,69,83H,8-9,33-38,41-42H2,1-7H3,(H,70,75)(H,76,77)(H,78,79)/p+1
InChIKeyDOEGDKTWAGUOLD-UHFFFAOYSA-O
XLogP10.84
TPSA169.10 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001182.57
LogP ≤ 510.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-carboxyethyl-[2-[6-[3-(2-carboxyethyl)-1-methyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-2-ylidene]-2-methylhex-4-en-2-yl]-4-[[2-[5-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-[2-[ethyl(methanethioyl)amino]-2-oxo-1-sulfanylethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]phenyl]azanium with MolForge

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Related Compounds

2-carboxyethyl-[4-[methyl-[2-[5-[2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-2-[2-methyl-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hex-4-en-2-yl]phenyl]azanium
CID 163833110
3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-3-yl]propanoic acid
CID 59816287
3-[[1-[(4E,6E,8E,10E)-10-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid
CID 145337998
3-[5-[3-[(5E)-5-[(2Z)-2-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-oxopropyl]-3,3-dibutyl-2-[(E,3E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-2H-indol-1-yl]propanoic acid
CID 161042313
(5Z)-1-ethyl-5-[(2E)-2-[3-methyl-3-(naphthalen-2-ylmethyl)-1-propylindol-2-ylidene]ethylidene]-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 145162792
2-carboxyethyl-[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]azanium
CID 145242613
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
3-[(2E)-2-[(2Z,4E)-3-cyano-7-methyl-7-[5-methyl-2-(propylamino)phenyl]octa-2,4-dienylidene]-3,3-dimethyl-5-phenylindol-1-yl]propanoic acid
CID 143968274
[2-[6-(3,3-dimethyl-1-propylindol-2-ylidene)-2-methyl-3-methylidenehex-4-en-2-yl]phenyl]-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]azanium
CID 163490953
3-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-[(E)-4-methyl-4-[2-(propylamino)phenyl]pent-1-enyl]cyclohexen-1-yl]oxyphenyl]propanoic acid
CID 144839167
3-[2-[(1E,3E,5E)-5-[1,3-dimethyl-1-[(4-phenylphenyl)methyl]benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid
CID 59137860
3-[(2E)-2-[(2Z,4Z)-5-ethoxypenta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propanoic acid
CID 142081905

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-[2-[6-[3-(2-carboxyethyl)-1-methyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-2-ylidene]-2-methylhex-4-en-2-yl]-4-[[2-[5-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-[2-[ethyl(methanethioyl)amino]-2-oxo-1-sulfanylethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]phenyl]azanium?
The IUPAC name of 2-carboxyethyl-[2-[6-[3-(2-carboxyethyl)-1-methyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-2-ylidene]-2-methylhex-4-en-2-yl]-4-[[2-[5-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-[2-[ethyl(methanethioyl)amino]-2-oxo-1-sulfanylethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]phenyl]azanium (CID 163525225) is 2-carboxyethyl-[2-[6-[3-(2-carboxyethyl)-1-methyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-2-ylidene]-2-methylhex-4-en-2-yl]-4-[[2-[5-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-[2-[ethyl(methanethioyl)amino]-2-oxo-1-sulfanylethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]phenyl]azanium.
What is the SMILES notation for 2-carboxyethyl-[2-[6-[3-(2-carboxyethyl)-1-methyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-2-ylidene]-2-methylhex-4-en-2-yl]-4-[[2-[5-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-[2-[ethyl(methanethioyl)amino]-2-oxo-1-sulfanylethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]phenyl]azanium?
The canonical SMILES for 2-carboxyethyl-[2-[6-[3-(2-carboxyethyl)-1-methyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-2-ylidene]-2-methylhex-4-en-2-yl]-4-[[2-[5-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-[2-[ethyl(methanethioyl)amino]-2-oxo-1-sulfanylethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]phenyl]azanium is CCCN1C(=CC=c2sc(=C(S)C(=O)N(C=S)CC)n(CC(=O)Nc3ccc([NH2+]CCC(=O)O)c(C(C)(C)CC=CC=C4N(CCC(=O)O)c5ccc6ccccc6c5C4(C)Cc4ccc5ccccc5c4)c3)c2=O)C(C)(C)c2ccccc21.
What is the InChIKey of 2-carboxyethyl-[2-[6-[3-(2-carboxyethyl)-1-methyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-2-ylidene]-2-methylhex-4-en-2-yl]-4-[[2-[5-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-[2-[ethyl(methanethioyl)amino]-2-oxo-1-sulfanylethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]phenyl]azanium?
The InChIKey is DOEGDKTWAGUOLD-UHFFFAOYSA-O. The full InChI is InChI=1S/C68H72N6O7S3/c1-8-37-72-53-23-15-14-22-50(53)67(5,6)56(72)32-31-55-63(80)74(65(84-55)62(83)64(81)71(9-2)43-82)42-58(75)70-48-28-29-52(69-36-33-59(76)77)51(40-48)66(3,4)35-17-16-24-57-68(7,41-44-25-26-45-18-10-11-20-47(45)39-44)61-49-21-13-12-19-46(49)27-30-54(61)73(57)38-34-60(78)79/h10-32,39-40,43,69,83H,8-9,33-38,41-42H2,1-7H3,(H,70,75)(H,76,77)(H,78,79)/p+1.
What are the key properties of 2-carboxyethyl-[2-[6-[3-(2-carboxyethyl)-1-methyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-2-ylidene]-2-methylhex-4-en-2-yl]-4-[[2-[5-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-[2-[ethyl(methanethioyl)amino]-2-oxo-1-sulfanylethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]phenyl]azanium?
2-carboxyethyl-[2-[6-[3-(2-carboxyethyl)-1-methyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-2-ylidene]-2-methylhex-4-en-2-yl]-4-[[2-[5-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-[2-[ethyl(methanethioyl)amino]-2-oxo-1-sulfanylethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]phenyl]azanium has a molecular weight of 1182.57 g/mol, XLogP of 10.84, 22 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-[2-[6-[3-(2-carboxyethyl)-1-methyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-2-ylidene]-2-methylhex-4-en-2-yl]-4-[[2-[5-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-[2-[ethyl(methanethioyl)amino]-2-oxo-1-sulfanylethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]phenyl]azanium is sourced from PubChem (CID 163525225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).