carbon dioxide;4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[[(11S)-11-carboxy-11-(ethylcarbamoylamino)-8-oxoundecanoyl]amino]-4-oxo-6-phenylhexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;tris(sulfur trioxide)

C73H91N5O26S5 — CID 176546135

About carbon dioxide;4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[[(11S)-11-carboxy-11-(ethylcarbamoylamino)-8-oxoundecanoyl]amino]-4-oxo-6-phenylhexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;tris(sulfur trioxide)

carbon dioxide;4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[[(11S)-11-carboxy-11-(ethylcarbamoylamino)-8-oxoundecanoyl]amino]-4-oxo-6-phenylhexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;tris(sulfur trioxide) (PubChem CID 176546135) has the molecular formula C73H91N5O26S5 and a molecular weight of 1614.87 g/mol. Its IUPAC name is carbon dioxide;4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[[(11S)-11-carboxy-11-(ethylcarbamoylamino)-8-oxoundecanoyl]amino]-4-oxo-6-phenylhexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;tris(sulfur trioxide).

Molecular Properties

• Compound Name: carbon dioxide;4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[[(11S)-11-carboxy-11-(ethylcarbamoylamino)-8-oxoundecanoyl]amino]-4-oxo-6-phenylhexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;tris(sulfur trioxide)
• PubChem CID: 176546135
• Molecular Formula: C73H91N5O26S5
• Molecular Weight: 1614.87 g/mol
• Exact Mass: 1613.46
• IUPAC Name: carbon dioxide;4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[[(11S)-11-carboxy-11-(ethylcarbamoylamino)-8-oxoundecanoyl]amino]-4-oxo-6-phenylhexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;tris(sulfur trioxide)
• SMILES: CCNC(=O)N[C@@H](CCC(=O)CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](Cc1ccc(OC2=C(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCCC2=CC=C2N(CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)cc1)C(=O)O)C(=O)O.O=C=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C72H91N5O15S2.CO2.3O3S/c1-6-73-70(85)75-59(69(83)84)40-37-55(78)27-12-7-8-13-32-66(80)74-60(48-50-23-10-9-11-24-50)63(79)49-54(68(81)82)47-51-33-38-56(39-34-51)92-67-52(35-41-64-71(2,3)57-28-14-16-30-61(57)76(64)43-18-20-45-93(86,87)88)25-22-26-53(67)36-42-65-72(4,5)58-29-15-17-31-62(58)77(65)44-19-21-46-94(89,90)91;2-1-3;3*1-4(2)3/h9-11,14-17,23-24,28-31,33-36,38-39,41-42,54,59-60H,6-8,12-13,18-22,25-27,32,37,40,43-49H2,1-5H3,(H6-,73,74,75,80,81,82,83,84,85,86,87,88,89,90,91);;;;/t54-,59+,60+;;;;/m1..../s1
• InChIKey: PNRKBKYWWUOYTJ-IAPHQWSWSA-N
• XLogP: 7.53
• TPSA: 493.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 37
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1614.87
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 carbon dioxide;4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[[(11S)-11-carboxy-11-(ethylcarbamoylamino)-8-oxoundecanoyl]amino]-4-oxo-6-phenylhexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;tris(sulfur trioxide)?

The IUPAC name of carbon dioxide;4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[[(11S)-11-carboxy-11-(ethylcarbamoylamino)-8-oxoundecanoyl]amino]-4-oxo-6-phenylhexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;tris(sulfur trioxide) (CID 176546135) is carbon dioxide;4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[[(11S)-11-carboxy-11-(ethylcarbamoylamino)-8-oxoundecanoyl]amino]-4-oxo-6-phenylhexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;tris(sulfur trioxide).

What is the SMILES notation for carbon dioxide;4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[[(11S)-11-carboxy-11-(ethylcarbamoylamino)-8-oxoundecanoyl]amino]-4-oxo-6-phenylhexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;tris(sulfur trioxide)?

The canonical SMILES for carbon dioxide;4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[[(11S)-11-carboxy-11-(ethylcarbamoylamino)-8-oxoundecanoyl]amino]-4-oxo-6-phenylhexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;tris(sulfur trioxide) is CCNC(=O)N[C@@H](CCC(=O)CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](Cc1ccc(OC2=C(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCCC2=CC=C2N(CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)cc1)C(=O)O)C(=O)O.O=C=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of carbon dioxide;4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[[(11S)-11-carboxy-11-(ethylcarbamoylamino)-8-oxoundecanoyl]amino]-4-oxo-6-phenylhexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;tris(sulfur trioxide)?

The InChIKey is PNRKBKYWWUOYTJ-IAPHQWSWSA-N. The full InChI is InChI=1S/C72H91N5O15S2.CO2.3O3S/c1-6-73-70(85)75-59(69(83)84)40-37-55(78)27-12-7-8-13-32-66(80)74-60(48-50-23-10-9-11-24-50)63(79)49-54(68(81)82)47-51-33-38-56(39-34-51)92-67-52(35-41-64-71(2,3)57-28-14-16-30-61(57)76(64)43-18-20-45-93(86,87)88)25-22-26-53(67)36-42-65-72(4,5)58-29-15-17-31-62(58)77(65)44-19-21-46-94(89,90)91;2-1-3;3*1-4(2)3/h9-11,14-17,23-24,28-31,33-36,38-39,41-42,54,59-60H,6-8,12-13,18-22,25-27,32,37,40,43-49H2,1-5H3,(H6-,73,74,75,80,81,82,83,84,85,86,87,88,89,90,91);;;;/t54-,59+,60+;;;;/m1..../s1.

What are the key properties of carbon dioxide;4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[[(11S)-11-carboxy-11-(ethylcarbamoylamino)-8-oxoundecanoyl]amino]-4-oxo-6-phenylhexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;tris(sulfur trioxide)?

carbon dioxide;4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[[(11S)-11-carboxy-11-(ethylcarbamoylamino)-8-oxoundecanoyl]amino]-4-oxo-6-phenylhexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;tris(sulfur trioxide) has a molecular weight of 1614.87 g/mol, XLogP of 7.53, 37 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[[(11S)-11-carboxy-11-(ethylcarbamoylamino)-8-oxoundecanoyl]amino]-4-oxo-6-phenylhexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;tris(sulfur trioxide) is sourced from PubChem (CID 176546135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).