(2E)-2-[(2E,4E)-5-[1,1-dimethyl-6-[methyl-[4-[[2-[(7R)-7-(2-methylpyrimidin-5-yl)octyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-4-oxobutyl]sulfamoyl]-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indole-8-sulfonic acid

C65H81N8O12S4+ — CID 90224801

IUPAC(2E)-2-[(2E,4E)-5-[1,1-dimethyl-6-[methyl-[4-[[2-[(7R)-7-(2-methylpyrimidin-5-yl)octyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-4-oxobutyl]sulfamoyl]-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indole-8-sulfonic acid
SMILESCc1ncc([C@H](C)CCCCCCc2nc3c(cc2CNC(=O)CCCN(C)S(=O)(=O)c2cccc4c5c(ccc24)[N+](CCCS(=O)(=O)O)=C(/C=C/C=C/C=C2/N(CCS(=O)(=O)O)c4ccc6ccc(S(=O)(=O)O)cc6c4C2(C)C)C5(C)C)CCCN3)cn1
InChIInChI=1S/C65H80N8O12S4/c1-44(49-42-67-45(2)68-43-49)19-11-8-9-12-22-54-48(39-47-20-16-33-66-63(47)70-54)41-69-60(74)26-17-34-71(7)88(81,82)57-23-15-21-52-51(57)30-32-56-61(52)64(3,4)58(72(56)35-18-37-86(75,76)77)24-13-10-14-25-59-65(5,6)62-53-40-50(89(83,84)85)29-27-46(53)28-31-55(62)73(59)36-38-87(78,79)80/h10,13-15,21,23-25,27-32,39-40,42-44H,8-9,11-12,16-20,22,26,33-38,41H2,1-7H3,(H4-,66,69,70,74,75,76,77,78,79,80,83,84,85)/p+1/t44-/m1/s1
InChIKeyDSGWLJGWRGXCNT-USYZEHPZSA-O
MW1294.67 g/mol
LogP10.44
Rot. Bonds27

About (2E)-2-[(2E,4E)-5-[1,1-dimethyl-6-[methyl-[4-[[2-[(7R)-7-(2-methylpyrimidin-5-yl)octyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-4-oxobutyl]sulfamoyl]-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indole-8-sulfonic acid

(2E)-2-[(2E,4E)-5-[1,1-dimethyl-6-[methyl-[4-[[2-[(7R)-7-(2-methylpyrimidin-5-yl)octyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-4-oxobutyl]sulfamoyl]-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indole-8-sulfonic acid (PubChem CID 90224801) has the molecular formula C65H81N8O12S4+ and a molecular weight of 1294.67 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-[1,1-dimethyl-6-[methyl-[4-[[2-[(7R)-7-(2-methylpyrimidin-5-yl)octyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-4-oxobutyl]sulfamoyl]-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indole-8-sulfonic acid.

Molecular Properties

Compound Name(2E)-2-[(2E,4E)-5-[1,1-dimethyl-6-[methyl-[4-[[2-[(7R)-7-(2-methylpyrimidin-5-yl)octyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-4-oxobutyl]sulfamoyl]-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indole-8-sulfonic acid
PubChem CID90224801
Molecular FormulaC65H81N8O12S4+
Molecular Weight1294.67 g/mol
Exact Mass1293.49
IUPAC Name(2E)-2-[(2E,4E)-5-[1,1-dimethyl-6-[methyl-[4-[[2-[(7R)-7-(2-methylpyrimidin-5-yl)octyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-4-oxobutyl]sulfamoyl]-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indole-8-sulfonic acid
SMILESCc1ncc([C@H](C)CCCCCCc2nc3c(cc2CNC(=O)CCCN(C)S(=O)(=O)c2cccc4c5c(ccc24)[N+](CCCS(=O)(=O)O)=C(/C=C/C=C/C=C2/N(CCS(=O)(=O)O)c4ccc6ccc(S(=O)(=O)O)cc6c4C2(C)C)C5(C)C)CCCN3)cn1
InChIInChI=1S/C65H80N8O12S4/c1-44(49-42-67-45(2)68-43-49)19-11-8-9-12-22-54-48(39-47-20-16-33-66-63(47)70-54)41-69-60(74)26-17-34-71(7)88(81,82)57-23-15-21-52-51(57)30-32-56-61(52)64(3,4)58(72(56)35-18-37-86(75,76)77)24-13-10-14-25-59-65(5,6)62-53-40-50(89(83,84)85)29-27-46(53)28-31-55(62)73(59)36-38-87(78,79)80/h10,13-15,21,23-25,27-32,39-40,42-44H,8-9,11-12,16-20,22,26,33-38,41H2,1-7H3,(H4-,66,69,70,74,75,76,77,78,79,80,83,84,85)/p+1/t44-/m1/s1
InChIKeyDSGWLJGWRGXCNT-USYZEHPZSA-O
XLogP10.44
TPSA286.54 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001294.67
LogP ≤ 510.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2E)-2-[(2E,4E)-5-[1,1-dimethyl-6-[methyl-[4-[[2-[(7R)-7-(2-methylpyrimidin-5-yl)octyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-4-oxobutyl]sulfamoyl]-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indole-8-sulfonic acid with MolForge

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Related Compounds

2-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-6-[methyl-[4-[[1-[[2-[(7R)-7-(2-methylpyrimidin-5-yl)octyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-1-oxopropan-2-yl]amino]-4-oxobutyl]sulfamoyl]-3-propylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-8-sulfobenzo[e]indol-3-yl]ethanesulfonate
CID 140645078
carbon dioxide;3-[2-[7-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-[[methyl-[4-[[2-[7-(2-methylpyrimidin-5-yl)octyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-4-oxobutyl]amino]methyl]indol-1-yl]propane-1-sulfonate;sulfur trioxide
CID 176529541
CID 58331074
CID 58331074
2-[(1E,3E,5E)-5-[6-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid
CID 16667067
CID 58331087
CID 58331087
2-[5-[6-[[4-(3,3-diphenylpropylamino)-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1,6-trimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-8-sulfonate
CID 72582030
(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-7-sulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid
CID 169494090
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-amino-6-[[2-[(1E,3E,5Z)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-yl]sulfonyl-methylamino]-3-oxohexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-6-[4-[[2-[(1E,3E,5Z)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-yl]sulfonyl-methylamino]butanoylamino]hexanoic acid
CID 44520219
2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-6-[4-[[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-yl]sulfonyl-methylamino]butanoylamino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-6-[4-[[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-yl]sulfonyl-methylamino]butanoylamino]hexanoic acid
CID 129103614
(2Z)-1,1-dimethyl-3-(3-sulfopropyl)-2-[5-[1,1,7-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indole-7-sulfonic acid
CID 162026399
2-[(1E,3E,5E)-5-[2,3,3,4,8,8-hexamethyl-6-(3-sulfopropyl)pyrrolo[2,3-g]indol-7-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid
CID 157064037
6-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 158300187

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E,4E)-5-[1,1-dimethyl-6-[methyl-[4-[[2-[(7R)-7-(2-methylpyrimidin-5-yl)octyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-4-oxobutyl]sulfamoyl]-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indole-8-sulfonic acid?
The IUPAC name of (2E)-2-[(2E,4E)-5-[1,1-dimethyl-6-[methyl-[4-[[2-[(7R)-7-(2-methylpyrimidin-5-yl)octyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-4-oxobutyl]sulfamoyl]-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indole-8-sulfonic acid (CID 90224801) is (2E)-2-[(2E,4E)-5-[1,1-dimethyl-6-[methyl-[4-[[2-[(7R)-7-(2-methylpyrimidin-5-yl)octyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-4-oxobutyl]sulfamoyl]-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indole-8-sulfonic acid.
What is the SMILES notation for (2E)-2-[(2E,4E)-5-[1,1-dimethyl-6-[methyl-[4-[[2-[(7R)-7-(2-methylpyrimidin-5-yl)octyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-4-oxobutyl]sulfamoyl]-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indole-8-sulfonic acid?
The canonical SMILES for (2E)-2-[(2E,4E)-5-[1,1-dimethyl-6-[methyl-[4-[[2-[(7R)-7-(2-methylpyrimidin-5-yl)octyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-4-oxobutyl]sulfamoyl]-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indole-8-sulfonic acid is Cc1ncc([C@H](C)CCCCCCc2nc3c(cc2CNC(=O)CCCN(C)S(=O)(=O)c2cccc4c5c(ccc24)[N+](CCCS(=O)(=O)O)=C(/C=C/C=C/C=C2/N(CCS(=O)(=O)O)c4ccc6ccc(S(=O)(=O)O)cc6c4C2(C)C)C5(C)C)CCCN3)cn1.
What is the InChIKey of (2E)-2-[(2E,4E)-5-[1,1-dimethyl-6-[methyl-[4-[[2-[(7R)-7-(2-methylpyrimidin-5-yl)octyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-4-oxobutyl]sulfamoyl]-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indole-8-sulfonic acid?
The InChIKey is DSGWLJGWRGXCNT-USYZEHPZSA-O. The full InChI is InChI=1S/C65H80N8O12S4/c1-44(49-42-67-45(2)68-43-49)19-11-8-9-12-22-54-48(39-47-20-16-33-66-63(47)70-54)41-69-60(74)26-17-34-71(7)88(81,82)57-23-15-21-52-51(57)30-32-56-61(52)64(3,4)58(72(56)35-18-37-86(75,76)77)24-13-10-14-25-59-65(5,6)62-53-40-50(89(83,84)85)29-27-46(53)28-31-55(62)73(59)36-38-87(78,79)80/h10,13-15,21,23-25,27-32,39-40,42-44H,8-9,11-12,16-20,22,26,33-38,41H2,1-7H3,(H4-,66,69,70,74,75,76,77,78,79,80,83,84,85)/p+1/t44-/m1/s1.
What are the key properties of (2E)-2-[(2E,4E)-5-[1,1-dimethyl-6-[methyl-[4-[[2-[(7R)-7-(2-methylpyrimidin-5-yl)octyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-4-oxobutyl]sulfamoyl]-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indole-8-sulfonic acid?
(2E)-2-[(2E,4E)-5-[1,1-dimethyl-6-[methyl-[4-[[2-[(7R)-7-(2-methylpyrimidin-5-yl)octyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-4-oxobutyl]sulfamoyl]-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indole-8-sulfonic acid has a molecular weight of 1294.67 g/mol, XLogP of 10.44, 27 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2E,4E)-5-[1,1-dimethyl-6-[methyl-[4-[[2-[(7R)-7-(2-methylpyrimidin-5-yl)octyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-4-oxobutyl]sulfamoyl]-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indole-8-sulfonic acid is sourced from PubChem (CID 90224801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).