carbon dioxide;(2E)-3-ethyl-2-[(2Z,4E)-5-(3-ethyl-1,1,6-trimethyl-8-sulfo-2,3-dihydrobenzo[e]indol-3-ium-2-yl)-3-[5-[[6-[[2-[(7R)-7-(2-methylpyrimidin-5-yl)octyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-6-oxohexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid

C73H88N9O13S3+ — CID 161119443

About carbon dioxide;(2E)-3-ethyl-2-[(2Z,4E)-5-(3-ethyl-1,1,6-trimethyl-8-sulfo-2,3-dihydrobenzo[e]indol-3-ium-2-yl)-3-[5-[[6-[[2-[(7R)-7-(2-methylpyrimidin-5-yl)octyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-6-oxohexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid

carbon dioxide;(2E)-3-ethyl-2-[(2Z,4E)-5-(3-ethyl-1,1,6-trimethyl-8-sulfo-2,3-dihydrobenzo[e]indol-3-ium-2-yl)-3-[5-[[6-[[2-[(7R)-7-(2-methylpyrimidin-5-yl)octyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-6-oxohexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid (PubChem CID 161119443) has the molecular formula C73H88N9O13S3+ and a molecular weight of 1395.76 g/mol. Its IUPAC name is carbon dioxide;(2E)-3-ethyl-2-[(2Z,4E)-5-(3-ethyl-1,1,6-trimethyl-8-sulfo-2,3-dihydrobenzo[e]indol-3-ium-2-yl)-3-[5-[[6-[[2-[(7R)-7-(2-methylpyrimidin-5-yl)octyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-6-oxohexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid.

Molecular Properties

• Compound Name: carbon dioxide;(2E)-3-ethyl-2-[(2Z,4E)-5-(3-ethyl-1,1,6-trimethyl-8-sulfo-2,3-dihydrobenzo[e]indol-3-ium-2-yl)-3-[5-[[6-[[2-[(7R)-7-(2-methylpyrimidin-5-yl)octyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-6-oxohexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid
• PubChem CID: 161119443
• Molecular Formula: C73H88N9O13S3+
• Molecular Weight: 1395.76 g/mol
• Exact Mass: 1394.57
• IUPAC Name: carbon dioxide;(2E)-3-ethyl-2-[(2Z,4E)-5-(3-ethyl-1,1,6-trimethyl-8-sulfo-2,3-dihydrobenzo[e]indol-3-ium-2-yl)-3-[5-[[6-[[2-[(7R)-7-(2-methylpyrimidin-5-yl)octyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-6-oxohexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid
• SMILES: CCN1/C(=C/C=C(/C=C/C2[NH+](CC)c3ccc4c(C)cc(S(=O)(=O)O)cc4c3C2(C)C)c2ccc(C(=O)NCCCCCC(=O)NCc3cc4c(nc3CCCCCC[C@@H](C)c3cnc(C)nc3)NCCC4)cn2)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.O=C=O
• InChI: InChI=1S/C72H87N9O11S3.CO2/c1-10-80-61-30-27-55-46(4)36-53(93(84,85)86)38-57(55)67(61)71(6,7)64(80)32-25-48(26-33-65-72(8,9)68-58-39-54(94(87,88)89)40-63(95(90,91)92)56(58)28-31-62(68)81(65)11-2)59-29-24-50(41-77-59)70(83)74-34-18-14-17-23-66(82)78-42-51-37-49-21-19-35-73-69(49)79-60(51)22-16-13-12-15-20-45(3)52-43-75-47(5)76-44-52;2-1-3/h24-33,36-41,43-45,64H,10-23,34-35,42H2,1-9H3,(H,73,79)(H,74,83)(H,78,82)(H,84,85,86)(H,87,88,89)(H,90,91,92);/p+1/b32-25+,48-26-,65-33+;/t45-,64?;/m1./s1
• InChIKey: UKTISFZEWWKDDA-LMJAWWSNSA-O
• XLogP: 11.15
• TPSA: 326.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1395.76
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(2E)-3-ethyl-2-[(2Z,4E)-5-(3-ethyl-1,1,6-trimethyl-8-sulfo-2,3-dihydrobenzo[e]indol-3-ium-2-yl)-3-[5-[[6-[[2-[(7R)-7-(2-methylpyrimidin-5-yl)octyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-6-oxohexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid?

The IUPAC name of carbon dioxide;(2E)-3-ethyl-2-[(2Z,4E)-5-(3-ethyl-1,1,6-trimethyl-8-sulfo-2,3-dihydrobenzo[e]indol-3-ium-2-yl)-3-[5-[[6-[[2-[(7R)-7-(2-methylpyrimidin-5-yl)octyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-6-oxohexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid (CID 161119443) is carbon dioxide;(2E)-3-ethyl-2-[(2Z,4E)-5-(3-ethyl-1,1,6-trimethyl-8-sulfo-2,3-dihydrobenzo[e]indol-3-ium-2-yl)-3-[5-[[6-[[2-[(7R)-7-(2-methylpyrimidin-5-yl)octyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-6-oxohexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid.

What is the SMILES notation for carbon dioxide;(2E)-3-ethyl-2-[(2Z,4E)-5-(3-ethyl-1,1,6-trimethyl-8-sulfo-2,3-dihydrobenzo[e]indol-3-ium-2-yl)-3-[5-[[6-[[2-[(7R)-7-(2-methylpyrimidin-5-yl)octyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-6-oxohexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid?

The canonical SMILES for carbon dioxide;(2E)-3-ethyl-2-[(2Z,4E)-5-(3-ethyl-1,1,6-trimethyl-8-sulfo-2,3-dihydrobenzo[e]indol-3-ium-2-yl)-3-[5-[[6-[[2-[(7R)-7-(2-methylpyrimidin-5-yl)octyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-6-oxohexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid is CCN1/C(=C/C=C(/C=C/C2[NH+](CC)c3ccc4c(C)cc(S(=O)(=O)O)cc4c3C2(C)C)c2ccc(C(=O)NCCCCCC(=O)NCc3cc4c(nc3CCCCCC[C@@H](C)c3cnc(C)nc3)NCCC4)cn2)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.O=C=O.

What is the InChIKey of carbon dioxide;(2E)-3-ethyl-2-[(2Z,4E)-5-(3-ethyl-1,1,6-trimethyl-8-sulfo-2,3-dihydrobenzo[e]indol-3-ium-2-yl)-3-[5-[[6-[[2-[(7R)-7-(2-methylpyrimidin-5-yl)octyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-6-oxohexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid?

The InChIKey is UKTISFZEWWKDDA-LMJAWWSNSA-O. The full InChI is InChI=1S/C72H87N9O11S3.CO2/c1-10-80-61-30-27-55-46(4)36-53(93(84,85)86)38-57(55)67(61)71(6,7)64(80)32-25-48(26-33-65-72(8,9)68-58-39-54(94(87,88)89)40-63(95(90,91)92)56(58)28-31-62(68)81(65)11-2)59-29-24-50(41-77-59)70(83)74-34-18-14-17-23-66(82)78-42-51-37-49-21-19-35-73-69(49)79-60(51)22-16-13-12-15-20-45(3)52-43-75-47(5)76-44-52;2-1-3/h24-33,36-41,43-45,64H,10-23,34-35,42H2,1-9H3,(H,73,79)(H,74,83)(H,78,82)(H,84,85,86)(H,87,88,89)(H,90,91,92);/p+1/b32-25+,48-26-,65-33+;/t45-,64?;/m1./s1.

What are the key properties of carbon dioxide;(2E)-3-ethyl-2-[(2Z,4E)-5-(3-ethyl-1,1,6-trimethyl-8-sulfo-2,3-dihydrobenzo[e]indol-3-ium-2-yl)-3-[5-[[6-[[2-[(7R)-7-(2-methylpyrimidin-5-yl)octyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-6-oxohexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid?

carbon dioxide;(2E)-3-ethyl-2-[(2Z,4E)-5-(3-ethyl-1,1,6-trimethyl-8-sulfo-2,3-dihydrobenzo[e]indol-3-ium-2-yl)-3-[5-[[6-[[2-[(7R)-7-(2-methylpyrimidin-5-yl)octyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-6-oxohexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid has a molecular weight of 1395.76 g/mol, XLogP of 11.15, 26 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;(2E)-3-ethyl-2-[(2Z,4E)-5-(3-ethyl-1,1,6-trimethyl-8-sulfo-2,3-dihydrobenzo[e]indol-3-ium-2-yl)-3-[5-[[6-[[2-[(7R)-7-(2-methylpyrimidin-5-yl)octyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-6-oxohexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid is sourced from PubChem (CID 161119443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).