carbon dioxide;ethyl 4-aminobenzoate;8-[(4-ethylphenyl)methylsulfonyl]quinoline;oxolan-2-ol;piperidine;piperidin-1-yl-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;quinoline-8-sulfonyl chloride;bis([4-(quinolin-8-ylsulfonylmethyl)phenyl] formate);hydrochloride

C102H102Cl2N8O21S5 — CID 159142273

IUPACcarbon dioxide;ethyl 4-aminobenzoate;8-[(4-ethylphenyl)methylsulfonyl]quinoline;oxolan-2-ol;piperidine;piperidin-1-yl-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;quinoline-8-sulfonyl chloride;bis([4-(quinolin-8-ylsulfonylmethyl)phenyl] formate);hydrochloride
SMILESC1CCNCC1.CCOC(=O)c1ccc(N)cc1.CCc1ccc(CS(=O)(=O)c2cccc3cccnc23)cc1.Cl.O=C(c1ccc(CS(=O)(=O)c2cccc3cccnc23)cc1)N1CCCCC1.O=C=O.O=COc1ccc(CS(=O)(=O)c2cccc3cccnc23)cc1.O=COc1ccc(CS(=O)(=O)c2cccc3cccnc23)cc1.O=S(=O)(Cl)c1cccc2cccnc12.OC1CCCO1
InChIInChI=1S/C22H22N2O3S.C18H17NO2S.2C17H13NO4S.C9H6ClNO2S.C9H11NO2.C5H11N.C4H8O2.CO2.ClH/c25-22(24-14-2-1-3-15-24)19-11-9-17(10-12-19)16-28(26,27)20-8-4-6-18-7-5-13-23-21(18)20;1-2-14-8-10-15(11-9-14)13-22(20,21)17-7-3-5-16-6-4-12-19-18(16)17;2*19-12-22-15-8-6-13(7-9-15)11-23(20,21)16-5-1-3-14-4-2-10-18-17(14)16;10-14(12,13)8-5-1-3-7-4-2-6-11-9(7)8;1-2-12-9(11)7-3-5-8(10)6-4-7;1-2-4-6-5-3-1;5-4-2-1-3-6-4;2-1-3;/h4-13H,1-3,14-16H2;3-12H,2,13H2,1H3;2*1-10,12H,11H2;1-6H;3-6H,2,10H2,1H3;6H,1-5H2;4-5H,1-3H2;;1H
InChIKeyYVPBXJNXXUZKKS-UHFFFAOYSA-N
MW2007.21 g/mol
LogP17.41
Rot. Bonds21

About carbon dioxide;ethyl 4-aminobenzoate;8-[(4-ethylphenyl)methylsulfonyl]quinoline;oxolan-2-ol;piperidine;piperidin-1-yl-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;quinoline-8-sulfonyl chloride;bis([4-(quinolin-8-ylsulfonylmethyl)phenyl] formate);hydrochloride

carbon dioxide;ethyl 4-aminobenzoate;8-[(4-ethylphenyl)methylsulfonyl]quinoline;oxolan-2-ol;piperidine;piperidin-1-yl-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;quinoline-8-sulfonyl chloride;bis([4-(quinolin-8-ylsulfonylmethyl)phenyl] formate);hydrochloride (PubChem CID 159142273) has the molecular formula C102H102Cl2N8O21S5 and a molecular weight of 2007.21 g/mol. Its IUPAC name is carbon dioxide;ethyl 4-aminobenzoate;8-[(4-ethylphenyl)methylsulfonyl]quinoline;oxolan-2-ol;piperidine;piperidin-1-yl-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;quinoline-8-sulfonyl chloride;bis([4-(quinolin-8-ylsulfonylmethyl)phenyl] formate);hydrochloride.

Molecular Properties

Compound Namecarbon dioxide;ethyl 4-aminobenzoate;8-[(4-ethylphenyl)methylsulfonyl]quinoline;oxolan-2-ol;piperidine;piperidin-1-yl-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;quinoline-8-sulfonyl chloride;bis([4-(quinolin-8-ylsulfonylmethyl)phenyl] formate);hydrochloride
PubChem CID159142273
Molecular FormulaC102H102Cl2N8O21S5
Molecular Weight2007.21 g/mol
Exact Mass2004.51
IUPAC Namecarbon dioxide;ethyl 4-aminobenzoate;8-[(4-ethylphenyl)methylsulfonyl]quinoline;oxolan-2-ol;piperidine;piperidin-1-yl-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;quinoline-8-sulfonyl chloride;bis([4-(quinolin-8-ylsulfonylmethyl)phenyl] formate);hydrochloride
SMILESC1CCNCC1.CCOC(=O)c1ccc(N)cc1.CCc1ccc(CS(=O)(=O)c2cccc3cccnc23)cc1.Cl.O=C(c1ccc(CS(=O)(=O)c2cccc3cccnc23)cc1)N1CCCCC1.O=C=O.O=COc1ccc(CS(=O)(=O)c2cccc3cccnc23)cc1.O=COc1ccc(CS(=O)(=O)c2cccc3cccnc23)cc1.O=S(=O)(Cl)c1cccc2cccnc12.OC1CCCO1
InChIInChI=1S/C22H22N2O3S.C18H17NO2S.2C17H13NO4S.C9H6ClNO2S.C9H11NO2.C5H11N.C4H8O2.CO2.ClH/c25-22(24-14-2-1-3-15-24)19-11-9-17(10-12-19)16-28(26,27)20-8-4-6-18-7-5-13-23-21(18)20;1-2-14-8-10-15(11-9-14)13-22(20,21)17-7-3-5-16-6-4-12-19-18(16)17;2*19-12-22-15-8-6-13(7-9-15)11-23(20,21)16-5-1-3-14-4-2-10-18-17(14)16;10-14(12,13)8-5-1-3-7-4-2-6-11-9(7)8;1-2-12-9(11)7-3-5-8(10)6-4-7;1-2-4-6-5-3-1;5-4-2-1-3-6-4;2-1-3;/h4-13H,1-3,14-16H2;3-12H,2,13H2,1H3;2*1-10,12H,11H2;1-6H;3-6H,2,10H2,1H3;6H,1-5H2;4-5H,1-3H2;;1H
InChIKeyYVPBXJNXXUZKKS-UHFFFAOYSA-N
XLogP17.41
TPSA436.01 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds21
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002007.21
LogP ≤ 517.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze carbon dioxide;ethyl 4-aminobenzoate;8-[(4-ethylphenyl)methylsulfonyl]quinoline;oxolan-2-ol;piperidine;piperidin-1-yl-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;quinoline-8-sulfonyl chloride;bis([4-(quinolin-8-ylsulfonylmethyl)phenyl] formate);hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;ethyl 4-aminobenzoate;8-[(4-ethylphenyl)methylsulfonyl]quinoline;oxolan-2-ol;piperidine;piperidin-1-yl-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;quinoline-8-sulfonyl chloride;bis([4-(quinolin-8-ylsulfonylmethyl)phenyl] formate);hydrochloride?
The IUPAC name of carbon dioxide;ethyl 4-aminobenzoate;8-[(4-ethylphenyl)methylsulfonyl]quinoline;oxolan-2-ol;piperidine;piperidin-1-yl-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;quinoline-8-sulfonyl chloride;bis([4-(quinolin-8-ylsulfonylmethyl)phenyl] formate);hydrochloride (CID 159142273) is carbon dioxide;ethyl 4-aminobenzoate;8-[(4-ethylphenyl)methylsulfonyl]quinoline;oxolan-2-ol;piperidine;piperidin-1-yl-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;quinoline-8-sulfonyl chloride;bis([4-(quinolin-8-ylsulfonylmethyl)phenyl] formate);hydrochloride.
What is the SMILES notation for carbon dioxide;ethyl 4-aminobenzoate;8-[(4-ethylphenyl)methylsulfonyl]quinoline;oxolan-2-ol;piperidine;piperidin-1-yl-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;quinoline-8-sulfonyl chloride;bis([4-(quinolin-8-ylsulfonylmethyl)phenyl] formate);hydrochloride?
The canonical SMILES for carbon dioxide;ethyl 4-aminobenzoate;8-[(4-ethylphenyl)methylsulfonyl]quinoline;oxolan-2-ol;piperidine;piperidin-1-yl-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;quinoline-8-sulfonyl chloride;bis([4-(quinolin-8-ylsulfonylmethyl)phenyl] formate);hydrochloride is C1CCNCC1.CCOC(=O)c1ccc(N)cc1.CCc1ccc(CS(=O)(=O)c2cccc3cccnc23)cc1.Cl.O=C(c1ccc(CS(=O)(=O)c2cccc3cccnc23)cc1)N1CCCCC1.O=C=O.O=COc1ccc(CS(=O)(=O)c2cccc3cccnc23)cc1.O=COc1ccc(CS(=O)(=O)c2cccc3cccnc23)cc1.O=S(=O)(Cl)c1cccc2cccnc12.OC1CCCO1.
What is the InChIKey of carbon dioxide;ethyl 4-aminobenzoate;8-[(4-ethylphenyl)methylsulfonyl]quinoline;oxolan-2-ol;piperidine;piperidin-1-yl-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;quinoline-8-sulfonyl chloride;bis([4-(quinolin-8-ylsulfonylmethyl)phenyl] formate);hydrochloride?
The InChIKey is YVPBXJNXXUZKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S.C18H17NO2S.2C17H13NO4S.C9H6ClNO2S.C9H11NO2.C5H11N.C4H8O2.CO2.ClH/c25-22(24-14-2-1-3-15-24)19-11-9-17(10-12-19)16-28(26,27)20-8-4-6-18-7-5-13-23-21(18)20;1-2-14-8-10-15(11-9-14)13-22(20,21)17-7-3-5-16-6-4-12-19-18(16)17;2*19-12-22-15-8-6-13(7-9-15)11-23(20,21)16-5-1-3-14-4-2-10-18-17(14)16;10-14(12,13)8-5-1-3-7-4-2-6-11-9(7)8;1-2-12-9(11)7-3-5-8(10)6-4-7;1-2-4-6-5-3-1;5-4-2-1-3-6-4;2-1-3;/h4-13H,1-3,14-16H2;3-12H,2,13H2,1H3;2*1-10,12H,11H2;1-6H;3-6H,2,10H2,1H3;6H,1-5H2;4-5H,1-3H2;;1H.
What are the key properties of carbon dioxide;ethyl 4-aminobenzoate;8-[(4-ethylphenyl)methylsulfonyl]quinoline;oxolan-2-ol;piperidine;piperidin-1-yl-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;quinoline-8-sulfonyl chloride;bis([4-(quinolin-8-ylsulfonylmethyl)phenyl] formate);hydrochloride?
carbon dioxide;ethyl 4-aminobenzoate;8-[(4-ethylphenyl)methylsulfonyl]quinoline;oxolan-2-ol;piperidine;piperidin-1-yl-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;quinoline-8-sulfonyl chloride;bis([4-(quinolin-8-ylsulfonylmethyl)phenyl] formate);hydrochloride has a molecular weight of 2007.21 g/mol, XLogP of 17.41, 21 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;ethyl 4-aminobenzoate;8-[(4-ethylphenyl)methylsulfonyl]quinoline;oxolan-2-ol;piperidine;piperidin-1-yl-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;quinoline-8-sulfonyl chloride;bis([4-(quinolin-8-ylsulfonylmethyl)phenyl] formate);hydrochloride is sourced from PubChem (CID 159142273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).