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

C68H85N9O10S3 — CID 140645078

About 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

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 (PubChem CID 140645078) has the molecular formula C68H85N9O10S3 and a molecular weight of 1284.68 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 140645078
• Molecular Formula: C68H85N9O10S3
• Molecular Weight: 1284.68 g/mol
• Exact Mass: 1283.56
• IUPAC Name: 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
• SMILES: CCC[N+]1=C(/C=C/C=C/C=C2/N(CCS(=O)(=O)[O-])c3ccc4ccc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)N(C)CCCC(=O)NC(C)C(=O)NCc3cc4c(nc3CCCCCC[C@@H](C)c3cnc(C)nc3)NCCC4)cccc21
• InChI: InChI=1S/C68H85N9O10S3/c1-10-36-76-58-34-32-53-54(63(58)67(5,6)60(76)26-16-13-17-27-61-68(7,8)64-55-41-52(90(85,86)87)31-29-48(55)30-33-57(64)77(61)38-39-88(80,81)82)23-18-25-59(53)89(83,84)75(9)37-20-28-62(78)73-46(3)66(79)72-42-50-40-49-22-19-35-69-65(49)74-56(50)24-15-12-11-14-21-45(2)51-43-70-47(4)71-44-51/h13,16-18,23,25-27,29-34,40-41,43-46H,10-12,14-15,19-22,24,28,35-39,42H2,1-9H3,(H4-,69,72,73,74,78,79,80,81,82,85,86,87)/t45-,46?/m1/s1
• InChIKey: MCXDWIXYEIAFJZ-ODYCNIDGSA-N
• XLogP: 10.74
• TPSA: 264.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1284.68
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC[N+]1=C(/C=C/C=C/C=C2/N(CCS(=O)(=O)[O-])c3ccc4ccc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)N(C)CCCC(=O)NC(C)C(=O)NCc3cc4c(nc3CCCCCC[C@@H](C)c3cnc(C)nc3)NCCC4)cccc21.

What is the InChIKey of 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?

The InChIKey is MCXDWIXYEIAFJZ-ODYCNIDGSA-N. The full InChI is InChI=1S/C68H85N9O10S3/c1-10-36-76-58-34-32-53-54(63(58)67(5,6)60(76)26-16-13-17-27-61-68(7,8)64-55-41-52(90(85,86)87)31-29-48(55)30-33-57(64)77(61)38-39-88(80,81)82)23-18-25-59(53)89(83,84)75(9)37-20-28-62(78)73-46(3)66(79)72-42-50-40-49-22-19-35-69-65(49)74-56(50)24-15-12-11-14-21-45(2)51-43-70-47(4)71-44-51/h13,16-18,23,25-27,29-34,40-41,43-46H,10-12,14-15,19-22,24,28,35-39,42H2,1-9H3,(H4-,69,72,73,74,78,79,80,81,82,85,86,87)/t45-,46?/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 1284.68 g/mol, XLogP of 10.74, 27 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 140645078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).