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

C62H82N8O12S3 — CID 176529541

IUPACcarbon 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
SMILESCc1ncc(C(C)CCCCCCc2nc3c(cc2CNC(=O)CCCN(C)Cc2ccc4c(c2)C(C)(C)C(=CC=CC=CC=CC2=[N+](CCCS(=O)(=O)O)c5ccccc5C2(C)C)N4CCCS(=O)(=O)[O-])CCCN3)cn1.O=C=O.O=S(=O)=O
InChIInChI=1S/C61H82N8O7S2.CO2.O3S/c1-45(50-42-63-46(2)64-43-50)23-13-11-12-14-26-53-49(40-48-24-19-33-62-59(48)66-53)41-65-58(70)30-20-34-67(7)44-47-31-32-55-52(39-47)61(5,6)57(69(55)36-22-38-78(74,75)76)29-16-10-8-9-15-28-56-60(3,4)51-25-17-18-27-54(51)68(56)35-21-37-77(71,72)73;2-1-3;1-4(2)3/h8-10,15-18,25,27-29,31-32,39-40,42-43,45H,11-14,19-24,26,30,33-38,41,44H2,1-7H3,(H3-,62,65,66,70,71,72,73,74,75,76);;
InChIKeyAZMBIPBFNCDSJI-UHFFFAOYSA-N
MW1227.58 g/mol
LogP8.72
Rot. Bonds28

About 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

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 (PubChem CID 176529541) has the molecular formula C62H82N8O12S3 and a molecular weight of 1227.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecarbon 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
PubChem CID176529541
Molecular FormulaC62H82N8O12S3
Molecular Weight1227.58 g/mol
Exact Mass1226.52
IUPAC Namecarbon 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
SMILESCc1ncc(C(C)CCCCCCc2nc3c(cc2CNC(=O)CCCN(C)Cc2ccc4c(c2)C(C)(C)C(=CC=CC=CC=CC2=[N+](CCCS(=O)(=O)O)c5ccccc5C2(C)C)N4CCCS(=O)(=O)[O-])CCCN3)cn1.O=C=O.O=S(=O)=O
InChIInChI=1S/C61H82N8O7S2.CO2.O3S/c1-45(50-42-63-46(2)64-43-50)23-13-11-12-14-26-53-49(40-48-24-19-33-62-59(48)66-53)41-65-58(70)30-20-34-67(7)44-47-31-32-55-52(39-47)61(5,6)57(69(55)36-22-38-78(74,75)76)29-16-10-8-9-15-28-56-60(3,4)51-25-17-18-27-54(51)68(56)35-21-37-77(71,72)73;2-1-3;1-4(2)3/h8-10,15-18,25,27-29,31-32,39-40,42-43,45H,11-14,19-24,26,30,33-38,41,44H2,1-7H3,(H3-,62,65,66,70,71,72,73,74,75,76);;
InChIKeyAZMBIPBFNCDSJI-UHFFFAOYSA-N
XLogP8.72
TPSA286.21 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds28
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001227.58
LogP ≤ 58.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

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 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 with MolForge

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Related Compounds

(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
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
3-[2-[5-[1-butyl-5-[[4-hydroxypent-4-enyl(methyl)amino]methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
CID 157236759
3-[2-[5-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-[[methyl-[4-oxo-4-[(4-sulfamoylphenyl)methylamino]butyl]amino]methyl]indol-1-yl]propane-1-sulfonate;sulfur trioxide
CID 159955541
3-[2-[(1E,3E,5E)-5-[3,3-dimethyl-1-[6-(7-methyloctylamino)-6-oxohexyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate
CID 176787345
3-[2-[5-[1-butyl-5-[[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
CID 157091139
3-[2-[7-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-5-[[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]methyl]-3,3-dimethylindol-1-yl]propane-1-sulfonate;sulfur trioxide
CID 123299123
3-[2-[7-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 76662166
3-[2-[5-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate
CID 59088417
(2Z)-1-[3-[(2-chloroacetyl)amino]propyl]-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 89289382
4-[5-(carboxymethyl)-2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 123345800
(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(7-methyl-6-oxooctyl)indole-5-sulfonic acid
CID 170645685

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ncc(C(C)CCCCCCc2nc3c(cc2CNC(=O)CCCN(C)Cc2ccc4c(c2)C(C)(C)C(=CC=CC=CC=CC2=[N+](CCCS(=O)(=O)O)c5ccccc5C2(C)C)N4CCCS(=O)(=O)[O-])CCCN3)cn1.O=C=O.O=S(=O)=O.
What is the InChIKey of 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?
The InChIKey is AZMBIPBFNCDSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H82N8O7S2.CO2.O3S/c1-45(50-42-63-46(2)64-43-50)23-13-11-12-14-26-53-49(40-48-24-19-33-62-59(48)66-53)41-65-58(70)30-20-34-67(7)44-47-31-32-55-52(39-47)61(5,6)57(69(55)36-22-38-78(74,75)76)29-16-10-8-9-15-28-56-60(3,4)51-25-17-18-27-54(51)68(56)35-21-37-77(71,72)73;2-1-3;1-4(2)3/h8-10,15-18,25,27-29,31-32,39-40,42-43,45H,11-14,19-24,26,30,33-38,41,44H2,1-7H3,(H3-,62,65,66,70,71,72,73,74,75,76);;.
What are the key properties of 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?
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 has a molecular weight of 1227.58 g/mol, XLogP of 8.72, 28 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176529541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).