carbon dioxide;(2S)-14-[[(2S,5R)-5-carboxy-6-[4-[2-[2-[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-6-[2-[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;sulfur trioxide;iodide

C85H112IN7O27S2 — CID 176516928

About carbon dioxide;(2S)-14-[[(2S,5R)-5-carboxy-6-[4-[2-[2-[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-6-[2-[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;sulfur trioxide;iodide

carbon dioxide;(2S)-14-[[(2S,5R)-5-carboxy-6-[4-[2-[2-[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-6-[2-[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;sulfur trioxide;iodide (PubChem CID 176516928) has the molecular formula C85H112IN7O27S2 and a molecular weight of 1854.89 g/mol. Its IUPAC name is carbon dioxide;(2S)-14-[[(2S,5R)-5-carboxy-6-[4-[2-[2-[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-6-[2-[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;sulfur trioxide;iodide.

Molecular Properties

• Compound Name: carbon dioxide;(2S)-14-[[(2S,5R)-5-carboxy-6-[4-[2-[2-[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-6-[2-[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;sulfur trioxide;iodide
• PubChem CID: 176516928
• Molecular Formula: C85H112IN7O27S2
• Molecular Weight: 1854.89 g/mol
• Exact Mass: 1853.61
• IUPAC Name: carbon dioxide;(2S)-14-[[(2S,5R)-5-carboxy-6-[4-[2-[2-[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-6-[2-[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;sulfur trioxide;iodide
• SMILES: CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CC(=O)NCCOCCOCCO)c4ccccc4C3(C)C)=C2Oc2ccc(C[C@H](CC(=O)[C@H](Cc3ccccc3)NC(=O)CCCCCCCCC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)C(=O)O)cc2)N(CC(=O)NCCOCCOCCO)c2ccc(S(=O)(=O)O)cc21.O=C=O.O=S(=O)=O.[I-]
• InChI: InChI=1S/C84H111N7O22S.CO2.HI.O3S/c1-83(2)66-23-14-15-24-70(66)90(56-76(97)85-40-44-109-48-50-111-46-42-92)73(83)37-29-60-20-16-21-61(30-38-74-84(3,4)67-55-65(114(106,107)108)34-36-71(67)91(74)57-77(98)86-41-45-110-49-51-112-47-43-93)79(60)113-64-32-27-59(28-33-64)52-62(80(101)102)54-72(95)69(53-58-18-10-9-11-19-58)88-75(96)25-13-8-6-5-7-12-22-63(94)31-35-68(81(103)104)89-82(105)87-39-17-26-78(99)100;2-1-3;;1-4(2)3/h9-11,14-15,18-19,23-24,27-30,32-34,36-38,55,62,68-69,92-93H,5-8,12-13,16-17,20-22,25-26,31,35,39-54,56-57H2,1-4H3,(H8-,85,86,87,88,89,96,97,98,99,100,101,102,103,104,105,106,107,108);;1H;/t62-,68+,69+;;;/m1.../s1
• InChIKey: DRBWRNYWNISXSL-SAJDFSDPSA-N
• XLogP: 3.71
• TPSA: 507.05 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 53
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1854.89
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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;(2S)-14-[[(2S,5R)-5-carboxy-6-[4-[2-[2-[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-6-[2-[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;sulfur trioxide;iodide?

The IUPAC name of carbon dioxide;(2S)-14-[[(2S,5R)-5-carboxy-6-[4-[2-[2-[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-6-[2-[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;sulfur trioxide;iodide (CID 176516928) is carbon dioxide;(2S)-14-[[(2S,5R)-5-carboxy-6-[4-[2-[2-[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-6-[2-[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;sulfur trioxide;iodide.

What is the SMILES notation for carbon dioxide;(2S)-14-[[(2S,5R)-5-carboxy-6-[4-[2-[2-[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-6-[2-[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;sulfur trioxide;iodide?

The canonical SMILES for carbon dioxide;(2S)-14-[[(2S,5R)-5-carboxy-6-[4-[2-[2-[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-6-[2-[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;sulfur trioxide;iodide is CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CC(=O)NCCOCCOCCO)c4ccccc4C3(C)C)=C2Oc2ccc(C[C@H](CC(=O)[C@H](Cc3ccccc3)NC(=O)CCCCCCCCC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)C(=O)O)cc2)N(CC(=O)NCCOCCOCCO)c2ccc(S(=O)(=O)O)cc21.O=C=O.O=S(=O)=O.[I-].

What is the InChIKey of carbon dioxide;(2S)-14-[[(2S,5R)-5-carboxy-6-[4-[2-[2-[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-6-[2-[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;sulfur trioxide;iodide?

The InChIKey is DRBWRNYWNISXSL-SAJDFSDPSA-N. The full InChI is InChI=1S/C84H111N7O22S.CO2.HI.O3S/c1-83(2)66-23-14-15-24-70(66)90(56-76(97)85-40-44-109-48-50-111-46-42-92)73(83)37-29-60-20-16-21-61(30-38-74-84(3,4)67-55-65(114(106,107)108)34-36-71(67)91(74)57-77(98)86-41-45-110-49-51-112-47-43-93)79(60)113-64-32-27-59(28-33-64)52-62(80(101)102)54-72(95)69(53-58-18-10-9-11-19-58)88-75(96)25-13-8-6-5-7-12-22-63(94)31-35-68(81(103)104)89-82(105)87-39-17-26-78(99)100;2-1-3;;1-4(2)3/h9-11,14-15,18-19,23-24,27-30,32-34,36-38,55,62,68-69,92-93H,5-8,12-13,16-17,20-22,25-26,31,35,39-54,56-57H2,1-4H3,(H8-,85,86,87,88,89,96,97,98,99,100,101,102,103,104,105,106,107,108);;1H;/t62-,68+,69+;;;/m1.../s1.

What are the key properties of carbon dioxide;(2S)-14-[[(2S,5R)-5-carboxy-6-[4-[2-[2-[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-6-[2-[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;sulfur trioxide;iodide?

carbon dioxide;(2S)-14-[[(2S,5R)-5-carboxy-6-[4-[2-[2-[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-6-[2-[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;sulfur trioxide;iodide has a molecular weight of 1854.89 g/mol, XLogP of 3.71, 53 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;(2S)-14-[[(2S,5R)-5-carboxy-6-[4-[2-[2-[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-6-[2-[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;sulfur trioxide;iodide is sourced from PubChem (CID 176516928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).