2-[2-[6-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethyl 4-ethenylbenzoate;2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid;2-(methylcarbamothioylamino)ethyl 2-methylprop-2-enoate

C81H92N5O11S+ — CID 159181260

IUPAC2-[2-[6-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethyl 4-ethenylbenzoate;2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid;2-(methylcarbamothioylamino)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=C)Oc1ccc2oc3cc(=O)ccc-3c(-c3ccccc3C(=O)O)c2c1.C=C(C)C(=O)OCCNC(=S)NC.C=Cc1ccc(C(=O)OCCOCCNC(=O)CCCCC[N+]2=C(C=CC=CC=C3N(CC)c4ccc(C)cc4C3(C)C)C(C)(C)c3cc(C)ccc32)cc1
InChIInChI=1S/C48H59N3O4.C25H18O5.C8H14N2O2S/c1-9-37-22-24-38(25-23-37)46(53)55-32-31-54-30-28-49-45(52)19-15-12-16-29-51-42-27-21-36(4)34-40(42)48(7,8)44(51)18-14-11-13-17-43-47(5,6)39-33-35(3)20-26-41(39)50(43)10-2;1-14(2)15(3)29-17-9-11-22-21(13-17)24(18-6-4-5-7-19(18)25(27)28)20-10-8-16(26)12-23(20)30-22;1-6(2)7(11)12-5-4-10-8(13)9-3/h9,11,13-14,17-18,20-27,33-34H,1,10,12,15-16,19,28-32H2,2-8H3;4-13H,1,3H2,2H3,(H,27,28);1,4-5H2,2-3H3,(H2,9,10,13)/p+1
InChIKeyKMXPEWDLZYFJJN-UHFFFAOYSA-O
MW1343.72 g/mol
LogP15.62
Rot. Bonds27

About 2-[2-[6-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethyl 4-ethenylbenzoate;2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid;2-(methylcarbamothioylamino)ethyl 2-methylprop-2-enoate

2-[2-[6-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethyl 4-ethenylbenzoate;2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid;2-(methylcarbamothioylamino)ethyl 2-methylprop-2-enoate (PubChem CID 159181260) has the molecular formula C81H92N5O11S+ and a molecular weight of 1343.72 g/mol. Its IUPAC name is 2-[2-[6-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethyl 4-ethenylbenzoate;2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid;2-(methylcarbamothioylamino)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[6-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethyl 4-ethenylbenzoate;2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid;2-(methylcarbamothioylamino)ethyl 2-methylprop-2-enoate
PubChem CID159181260
Molecular FormulaC81H92N5O11S+
Molecular Weight1343.72 g/mol
Exact Mass1342.65
IUPAC Name2-[2-[6-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethyl 4-ethenylbenzoate;2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid;2-(methylcarbamothioylamino)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=C)Oc1ccc2oc3cc(=O)ccc-3c(-c3ccccc3C(=O)O)c2c1.C=C(C)C(=O)OCCNC(=S)NC.C=Cc1ccc(C(=O)OCCOCCNC(=O)CCCCC[N+]2=C(C=CC=CC=C3N(CC)c4ccc(C)cc4C3(C)C)C(C)(C)c3cc(C)ccc32)cc1
InChIInChI=1S/C48H59N3O4.C25H18O5.C8H14N2O2S/c1-9-37-22-24-38(25-23-37)46(53)55-32-31-54-30-28-49-45(52)19-15-12-16-29-51-42-27-21-36(4)34-40(42)48(7,8)44(51)18-14-11-13-17-43-47(5,6)39-33-35(3)20-26-41(39)50(43)10-2;1-14(2)15(3)29-17-9-11-22-21(13-17)24(18-6-4-5-7-19(18)25(27)28)20-10-8-16(26)12-23(20)30-22;1-6(2)7(11)12-5-4-10-8(13)9-3/h9,11,13-14,17-18,20-27,33-34H,1,10,12,15-16,19,28-32H2,2-8H3;4-13H,1,3H2,2H3,(H,27,28);1,4-5H2,2-3H3,(H2,9,10,13)/p+1
InChIKeyKMXPEWDLZYFJJN-UHFFFAOYSA-O
XLogP15.62
TPSA197.98 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001343.72
LogP ≤ 515.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[2-[6-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethyl 4-ethenylbenzoate;2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid;2-(methylcarbamothioylamino)ethyl 2-methylprop-2-enoate with MolForge

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Related Compounds

6-[2-[7-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid
CID 159836485
4-[4-[[6-[2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 72530920
1-[6-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-6-oxohexyl]-2-[3-[1-[6-[2-(2-methoxyethoxy)ethylamino]-6-oxohexyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
CID 89308946
2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid
CID 87693451
2-[2-[6-[2-[3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy-methylphosphinate
CID 76798915
6-[2-[7-[1-(5-carboxypentyl)-3,3,5-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid
CID 175117514
2-[5-[1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 172741776
1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 142716239
8-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]-2,2-dimethyloctan-3-one
CID 158109355
(2E)-2-[(2E,4E,6E)-7-[1-[6-[2-[2-[2-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 71505618
1-(6,13-dioxopentadecyl)-2-[(1E,3E,5Z)-5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 167670631
(2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 58661351

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethyl 4-ethenylbenzoate;2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid;2-(methylcarbamothioylamino)ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[6-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethyl 4-ethenylbenzoate;2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid;2-(methylcarbamothioylamino)ethyl 2-methylprop-2-enoate (CID 159181260) is 2-[2-[6-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethyl 4-ethenylbenzoate;2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid;2-(methylcarbamothioylamino)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[6-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethyl 4-ethenylbenzoate;2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid;2-(methylcarbamothioylamino)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[6-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethyl 4-ethenylbenzoate;2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid;2-(methylcarbamothioylamino)ethyl 2-methylprop-2-enoate is C=C(C)C(=C)Oc1ccc2oc3cc(=O)ccc-3c(-c3ccccc3C(=O)O)c2c1.C=C(C)C(=O)OCCNC(=S)NC.C=Cc1ccc(C(=O)OCCOCCNC(=O)CCCCC[N+]2=C(C=CC=CC=C3N(CC)c4ccc(C)cc4C3(C)C)C(C)(C)c3cc(C)ccc32)cc1.
What is the InChIKey of 2-[2-[6-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethyl 4-ethenylbenzoate;2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid;2-(methylcarbamothioylamino)ethyl 2-methylprop-2-enoate?
The InChIKey is KMXPEWDLZYFJJN-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H59N3O4.C25H18O5.C8H14N2O2S/c1-9-37-22-24-38(25-23-37)46(53)55-32-31-54-30-28-49-45(52)19-15-12-16-29-51-42-27-21-36(4)34-40(42)48(7,8)44(51)18-14-11-13-17-43-47(5,6)39-33-35(3)20-26-41(39)50(43)10-2;1-14(2)15(3)29-17-9-11-22-21(13-17)24(18-6-4-5-7-19(18)25(27)28)20-10-8-16(26)12-23(20)30-22;1-6(2)7(11)12-5-4-10-8(13)9-3/h9,11,13-14,17-18,20-27,33-34H,1,10,12,15-16,19,28-32H2,2-8H3;4-13H,1,3H2,2H3,(H,27,28);1,4-5H2,2-3H3,(H2,9,10,13)/p+1.
What are the key properties of 2-[2-[6-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethyl 4-ethenylbenzoate;2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid;2-(methylcarbamothioylamino)ethyl 2-methylprop-2-enoate?
2-[2-[6-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethyl 4-ethenylbenzoate;2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid;2-(methylcarbamothioylamino)ethyl 2-methylprop-2-enoate has a molecular weight of 1343.72 g/mol, XLogP of 15.62, 27 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethyl 4-ethenylbenzoate;2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid;2-(methylcarbamothioylamino)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 159181260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).