3-[3-benzyl-2-[3-[3-benzyl-1-(2-carboxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethylindol-1-yl]propanoic acid;6-[(2Z)-1-benzyl-2-[(2E,4E)-5-[1-benzyl-3-(5-formyloxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid;3-[1-benzyl-2-[3-[3-(4-cyclopentylbutyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoic acid;carbanide;cyclopentane;iron(2+)

C156H173FeN6O11+3 — CID 162284942

About 3-[3-benzyl-2-[3-[3-benzyl-1-(2-carboxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethylindol-1-yl]propanoic acid;6-[(2Z)-1-benzyl-2-[(2E,4E)-5-[1-benzyl-3-(5-formyloxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid;3-[1-benzyl-2-[3-[3-(4-cyclopentylbutyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoic acid;carbanide;cyclopentane;iron(2+)

3-[3-benzyl-2-[3-[3-benzyl-1-(2-carboxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethylindol-1-yl]propanoic acid;6-[(2Z)-1-benzyl-2-[(2E,4E)-5-[1-benzyl-3-(5-formyloxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid;3-[1-benzyl-2-[3-[3-(4-cyclopentylbutyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoic acid;carbanide;cyclopentane;iron(2+) (PubChem CID 162284942) has the molecular formula C156H173FeN6O11+3 and a molecular weight of 2363.98 g/mol. Its IUPAC name is 3-[3-benzyl-2-[3-[3-benzyl-1-(2-carboxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethylindol-1-yl]propanoic acid;6-[(2Z)-1-benzyl-2-[(2E,4E)-5-[1-benzyl-3-(5-formyloxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid;3-[1-benzyl-2-[3-[3-(4-cyclopentylbutyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoic acid;carbanide;cyclopentane;iron(2+).

Molecular Properties

• Compound Name: 3-[3-benzyl-2-[3-[3-benzyl-1-(2-carboxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethylindol-1-yl]propanoic acid;6-[(2Z)-1-benzyl-2-[(2E,4E)-5-[1-benzyl-3-(5-formyloxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid;3-[1-benzyl-2-[3-[3-(4-cyclopentylbutyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoic acid;carbanide;cyclopentane;iron(2+)
• PubChem CID: 162284942
• Molecular Formula: C156H173FeN6O11+3
• Molecular Weight: 2363.98 g/mol
• Exact Mass: 2362.25
• IUPAC Name: 3-[3-benzyl-2-[3-[3-benzyl-1-(2-carboxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethylindol-1-yl]propanoic acid;6-[(2Z)-1-benzyl-2-[(2E,4E)-5-[1-benzyl-3-(5-formyloxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid;3-[1-benzyl-2-[3-[3-(4-cyclopentylbutyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoic acid;carbanide;cyclopentane;iron(2+)
• SMILES: C1CCCC1.CC1(C)C(C=CC=C2N(CCC(=O)O)c3ccc4ccccc4c3C2(C)Cc2ccccc2)=[N+](CCCCC2CCCC2)c2ccc3ccccc3c21.CC1(Cc2ccccc2)C(/C=C/C=C/C=C2\N(CCCCCC(=O)O)c3ccc4ccccc4c3C2(C)Cc2ccccc2)=[N+](CCCCCOC=O)c2ccc3ccccc3c21.COc1ccc2c(c1)C(C)(Cc1ccccc1)C(C=CC=C1N(CCC(=O)O)c3ccc(C)cc3C1(C)Cc1ccccc1)=[N+]2CCC(=O)O.[CH3-].[CH3-].[Fe+2]
• InChI: InChI=1S/C57H58N2O4.C49H52N2O2.C43H44N2O5.C5H10.2CH3.Fe/c1-56(40-43-22-8-3-9-23-43)51(58(37-19-6-14-32-53(61)62)49-35-33-45-26-15-17-28-47(45)54(49)56)30-12-5-13-31-52-57(2,41-44-24-10-4-11-25-44)55-48-29-18-16-27-46(48)34-36-50(55)59(52)38-20-7-21-39-63-42-60;1-48(2)43(50(32-14-13-18-35-16-7-8-17-35)41-29-27-37-21-9-11-23-39(37)46(41)48)25-15-26-44-49(3,34-36-19-5-4-6-20-36)47-40-24-12-10-22-38(40)28-30-42(47)51(44)33-31-45(52)53;1-30-18-20-36-34(26-30)42(2,28-31-12-7-5-8-13-31)38(44(36)24-22-40(46)47)16-11-17-39-43(3,29-32-14-9-6-10-15-32)35-27-33(50-4)19-21-37(35)45(39)25-23-41(48)49;1-2-4-5-3-1;;;/h3-5,8-13,15-18,22-31,33-36,42H,6-7,14,19-21,32,37-41H2,1-2H3;4-6,9-12,15,19-30,35H,7-8,13-14,16-18,31-34H2,1-3H3;5-21,26-27H,22-25,28-29H2,1-4H3,(H-,46,47,48,49);1-5H2;2*1H3;/q;;;;2*-1;+2/p+3
• InChIKey: FFMYDLCRMHUQII-UHFFFAOYSA-Q
• XLogP: 35.12
• TPSA: 203.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 45
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2363.98
LogP ≤ 5	35.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-benzyl-2-[3-[3-benzyl-1-(2-carboxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethylindol-1-yl]propanoic acid;6-[(2Z)-1-benzyl-2-[(2E,4E)-5-[1-benzyl-3-(5-formyloxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid;3-[1-benzyl-2-[3-[3-(4-cyclopentylbutyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoic acid;carbanide;cyclopentane;iron(2+)?

The IUPAC name of 3-[3-benzyl-2-[3-[3-benzyl-1-(2-carboxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethylindol-1-yl]propanoic acid;6-[(2Z)-1-benzyl-2-[(2E,4E)-5-[1-benzyl-3-(5-formyloxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid;3-[1-benzyl-2-[3-[3-(4-cyclopentylbutyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoic acid;carbanide;cyclopentane;iron(2+) (CID 162284942) is 3-[3-benzyl-2-[3-[3-benzyl-1-(2-carboxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethylindol-1-yl]propanoic acid;6-[(2Z)-1-benzyl-2-[(2E,4E)-5-[1-benzyl-3-(5-formyloxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid;3-[1-benzyl-2-[3-[3-(4-cyclopentylbutyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoic acid;carbanide;cyclopentane;iron(2+).

What is the SMILES notation for 3-[3-benzyl-2-[3-[3-benzyl-1-(2-carboxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethylindol-1-yl]propanoic acid;6-[(2Z)-1-benzyl-2-[(2E,4E)-5-[1-benzyl-3-(5-formyloxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid;3-[1-benzyl-2-[3-[3-(4-cyclopentylbutyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoic acid;carbanide;cyclopentane;iron(2+)?

The canonical SMILES for 3-[3-benzyl-2-[3-[3-benzyl-1-(2-carboxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethylindol-1-yl]propanoic acid;6-[(2Z)-1-benzyl-2-[(2E,4E)-5-[1-benzyl-3-(5-formyloxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid;3-[1-benzyl-2-[3-[3-(4-cyclopentylbutyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoic acid;carbanide;cyclopentane;iron(2+) is C1CCCC1.CC1(C)C(C=CC=C2N(CCC(=O)O)c3ccc4ccccc4c3C2(C)Cc2ccccc2)=[N+](CCCCC2CCCC2)c2ccc3ccccc3c21.CC1(Cc2ccccc2)C(/C=C/C=C/C=C2\N(CCCCCC(=O)O)c3ccc4ccccc4c3C2(C)Cc2ccccc2)=[N+](CCCCCOC=O)c2ccc3ccccc3c21.COc1ccc2c(c1)C(C)(Cc1ccccc1)C(C=CC=C1N(CCC(=O)O)c3ccc(C)cc3C1(C)Cc1ccccc1)=[N+]2CCC(=O)O.[CH3-].[CH3-].[Fe+2].

What is the InChIKey of 3-[3-benzyl-2-[3-[3-benzyl-1-(2-carboxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethylindol-1-yl]propanoic acid;6-[(2Z)-1-benzyl-2-[(2E,4E)-5-[1-benzyl-3-(5-formyloxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid;3-[1-benzyl-2-[3-[3-(4-cyclopentylbutyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoic acid;carbanide;cyclopentane;iron(2+)?

The InChIKey is FFMYDLCRMHUQII-UHFFFAOYSA-Q. The full InChI is InChI=1S/C57H58N2O4.C49H52N2O2.C43H44N2O5.C5H10.2CH3.Fe/c1-56(40-43-22-8-3-9-23-43)51(58(37-19-6-14-32-53(61)62)49-35-33-45-26-15-17-28-47(45)54(49)56)30-12-5-13-31-52-57(2,41-44-24-10-4-11-25-44)55-48-29-18-16-27-46(48)34-36-50(55)59(52)38-20-7-21-39-63-42-60;1-48(2)43(50(32-14-13-18-35-16-7-8-17-35)41-29-27-37-21-9-11-23-39(37)46(41)48)25-15-26-44-49(3,34-36-19-5-4-6-20-36)47-40-24-12-10-22-38(40)28-30-42(47)51(44)33-31-45(52)53;1-30-18-20-36-34(26-30)42(2,28-31-12-7-5-8-13-31)38(44(36)24-22-40(46)47)16-11-17-39-43(3,29-32-14-9-6-10-15-32)35-27-33(50-4)19-21-37(35)45(39)25-23-41(48)49;1-2-4-5-3-1;;;/h3-5,8-13,15-18,22-31,33-36,42H,6-7,14,19-21,32,37-41H2,1-2H3;4-6,9-12,15,19-30,35H,7-8,13-14,16-18,31-34H2,1-3H3;5-21,26-27H,22-25,28-29H2,1-4H3,(H-,46,47,48,49);1-5H2;2*1H3;/q;;;;2*-1;+2/p+3.

What are the key properties of 3-[3-benzyl-2-[3-[3-benzyl-1-(2-carboxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethylindol-1-yl]propanoic acid;6-[(2Z)-1-benzyl-2-[(2E,4E)-5-[1-benzyl-3-(5-formyloxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid;3-[1-benzyl-2-[3-[3-(4-cyclopentylbutyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoic acid;carbanide;cyclopentane;iron(2+)?

3-[3-benzyl-2-[3-[3-benzyl-1-(2-carboxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethylindol-1-yl]propanoic acid;6-[(2Z)-1-benzyl-2-[(2E,4E)-5-[1-benzyl-3-(5-formyloxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid;3-[1-benzyl-2-[3-[3-(4-cyclopentylbutyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoic acid;carbanide;cyclopentane;iron(2+) has a molecular weight of 2363.98 g/mol, XLogP of 35.12, 45 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-benzyl-2-[3-[3-benzyl-1-(2-carboxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethylindol-1-yl]propanoic acid;6-[(2Z)-1-benzyl-2-[(2E,4E)-5-[1-benzyl-3-(5-formyloxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid;3-[1-benzyl-2-[3-[3-(4-cyclopentylbutyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]propanoic acid;carbanide;cyclopentane;iron(2+) is sourced from PubChem (CID 162284942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).