carbon dioxide;4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-carboxy-2-[[(2R)-6-[2-[[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptyl]-methylamino]ethyl-methylamino]-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]ethyl]phenoxy]-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;sulfur trioxide

C76H101N9O22S3 — CID 176539130

About carbon dioxide;4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-carboxy-2-[[(2R)-6-[2-[[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptyl]-methylamino]ethyl-methylamino]-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]ethyl]phenoxy]-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;sulfur trioxide

carbon dioxide;4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-carboxy-2-[[(2R)-6-[2-[[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptyl]-methylamino]ethyl-methylamino]-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]ethyl]phenoxy]-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;sulfur trioxide (PubChem CID 176539130) has the molecular formula C76H101N9O22S3 and a molecular weight of 1588.89 g/mol. Its IUPAC name is carbon dioxide;4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-carboxy-2-[[(2R)-6-[2-[[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptyl]-methylamino]ethyl-methylamino]-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]ethyl]phenoxy]-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;sulfur trioxide.

Molecular Properties

• Compound Name: carbon dioxide;4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-carboxy-2-[[(2R)-6-[2-[[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptyl]-methylamino]ethyl-methylamino]-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]ethyl]phenoxy]-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;sulfur trioxide
• PubChem CID: 176539130
• Molecular Formula: C76H101N9O22S3
• Molecular Weight: 1588.89 g/mol
• Exact Mass: 1587.62
• IUPAC Name: carbon dioxide;4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-carboxy-2-[[(2R)-6-[2-[[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptyl]-methylamino]ethyl-methylamino]-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]ethyl]phenoxy]-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;sulfur trioxide
• SMILES: Cc1ccc2c(c1)C(C)(C)/C(=C\C=C1/CCCC(/C=C/C3=[N+](CCCCS(=O)(=O)[O-])c4ccccc4C3(C)C)=C1Oc1ccc(C[C@H](NC(=O)[C@@H](CC(=O)CCN(C)CCN(C)CCCC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)Cc3cnc[nH]3)C(=O)O)cc1)N2CCCCS(=O)(=O)O.O=C=O.O=S(=O)=O
• InChI: InChI=1S/C75H101N9O17S2.CO2.O3S/c1-51-23-32-65-61(45-51)75(4,5)67(84(65)39-11-13-44-103(98,99)100)34-27-54-18-14-17-53(26-33-66-74(2,3)60-20-8-9-21-64(60)83(66)38-10-12-43-102(95,96)97)69(54)101-59-29-24-52(25-30-59)46-63(72(92)93)79-70(89)55(47-56-49-76-50-78-56)48-58(86)35-40-82(7)42-41-81(6)37-16-19-57(85)28-31-62(71(90)91)80-73(94)77-36-15-22-68(87)88;2-1-3;1-4(2)3/h8-9,20-21,23-27,29-30,32-34,45,49-50,55,62-63H,10-19,22,28,31,35-44,46-48H2,1-7H3,(H8-,76,77,78,79,80,87,88,89,90,91,92,93,94,95,96,97,98,99,100);;/t55-,62+,63+;;/m1../s1
• InChIKey: AJDLGQDPKOKMOJ-MMEAQHMVSA-N
• XLogP: 7.11
• TPSA: 463.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 43
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1588.89
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

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-[(E)-2-[(3E)-2-[4-[(2S)-2-carboxy-2-[[(2R)-6-[2-[[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptyl]-methylamino]ethyl-methylamino]-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]ethyl]phenoxy]-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;sulfur trioxide?

The IUPAC name of carbon dioxide;4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-carboxy-2-[[(2R)-6-[2-[[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptyl]-methylamino]ethyl-methylamino]-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]ethyl]phenoxy]-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;sulfur trioxide (CID 176539130) is carbon dioxide;4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-carboxy-2-[[(2R)-6-[2-[[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptyl]-methylamino]ethyl-methylamino]-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]ethyl]phenoxy]-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;sulfur trioxide.

What is the SMILES notation for carbon dioxide;4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-carboxy-2-[[(2R)-6-[2-[[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptyl]-methylamino]ethyl-methylamino]-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]ethyl]phenoxy]-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;sulfur trioxide?

The canonical SMILES for carbon dioxide;4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-carboxy-2-[[(2R)-6-[2-[[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptyl]-methylamino]ethyl-methylamino]-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]ethyl]phenoxy]-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;sulfur trioxide is Cc1ccc2c(c1)C(C)(C)/C(=C\C=C1/CCCC(/C=C/C3=[N+](CCCCS(=O)(=O)[O-])c4ccccc4C3(C)C)=C1Oc1ccc(C[C@H](NC(=O)[C@@H](CC(=O)CCN(C)CCN(C)CCCC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)Cc3cnc[nH]3)C(=O)O)cc1)N2CCCCS(=O)(=O)O.O=C=O.O=S(=O)=O.

What is the InChIKey of carbon dioxide;4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-carboxy-2-[[(2R)-6-[2-[[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptyl]-methylamino]ethyl-methylamino]-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]ethyl]phenoxy]-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;sulfur trioxide?

The InChIKey is AJDLGQDPKOKMOJ-MMEAQHMVSA-N. The full InChI is InChI=1S/C75H101N9O17S2.CO2.O3S/c1-51-23-32-65-61(45-51)75(4,5)67(84(65)39-11-13-44-103(98,99)100)34-27-54-18-14-17-53(26-33-66-74(2,3)60-20-8-9-21-64(60)83(66)38-10-12-43-102(95,96)97)69(54)101-59-29-24-52(25-30-59)46-63(72(92)93)79-70(89)55(47-56-49-76-50-78-56)48-58(86)35-40-82(7)42-41-81(6)37-16-19-57(85)28-31-62(71(90)91)80-73(94)77-36-15-22-68(87)88;2-1-3;1-4(2)3/h8-9,20-21,23-27,29-30,32-34,45,49-50,55,62-63H,10-19,22,28,31,35-44,46-48H2,1-7H3,(H8-,76,77,78,79,80,87,88,89,90,91,92,93,94,95,96,97,98,99,100);;/t55-,62+,63+;;/m1../s1.

What are the key properties of carbon dioxide;4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-carboxy-2-[[(2R)-6-[2-[[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptyl]-methylamino]ethyl-methylamino]-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]ethyl]phenoxy]-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;sulfur trioxide?

carbon dioxide;4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-carboxy-2-[[(2R)-6-[2-[[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptyl]-methylamino]ethyl-methylamino]-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]ethyl]phenoxy]-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;sulfur trioxide has a molecular weight of 1588.89 g/mol, XLogP of 7.11, 43 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-carboxy-2-[[(2R)-6-[2-[[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptyl]-methylamino]ethyl-methylamino]-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]ethyl]phenoxy]-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;sulfur trioxide is sourced from PubChem (CID 176539130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).