bis(2-aminoethyl hydrogen sulfate);(Z)-5-(2,5-dioxooxolan-3-yl)undec-6-enoic acid;4-(1,3-dioxo-7-propyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)butanoic acid;4-[1,3-dioxo-7-propyl-2-(2-sulfooxyethyl)-3a,4,7,7a-tetrahydroisoindol-4-yl]butanoic acid;(Z)-5-[2,5-dioxo-1-(2-sulfooxyethyl)pyrrolidin-3-yl]undec-6-enoic acid

C68H108N4O34S4 — CID 159817096

IUPACbis(2-aminoethyl hydrogen sulfate);(Z)-5-(2,5-dioxooxolan-3-yl)undec-6-enoic acid;4-(1,3-dioxo-7-propyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)butanoic acid;4-[1,3-dioxo-7-propyl-2-(2-sulfooxyethyl)-3a,4,7,7a-tetrahydroisoindol-4-yl]butanoic acid;(Z)-5-[2,5-dioxo-1-(2-sulfooxyethyl)pyrrolidin-3-yl]undec-6-enoic acid
SMILESCCCC/C=C\C(CCCC(=O)O)C1CC(=O)N(CCOS(=O)(=O)O)C1=O.CCCC/C=C\C(CCCC(=O)O)C1CC(=O)OC1=O.CCCC1C=CC(CCCC(=O)O)C2C(=O)N(CCOS(=O)(=O)O)C(=O)C12.CCCC1C=CC(CCCC(=O)O)C2C(=O)OC(=O)C12.NCCOS(=O)(=O)O.NCCOS(=O)(=O)O
InChIInChI=1S/C17H25NO8S.C17H27NO8S.C15H20O5.C15H22O5.2C2H7NO4S/c1-2-4-11-7-8-12(5-3-6-13(19)20)15-14(11)16(21)18(17(15)22)9-10-26-27(23,24)25;1-2-3-4-5-7-13(8-6-9-16(20)21)14-12-15(19)18(17(14)22)10-11-26-27(23,24)25;1-2-4-9-7-8-10(5-3-6-11(16)17)13-12(9)14(18)20-15(13)19;1-2-3-4-5-7-11(8-6-9-13(16)17)12-10-14(18)20-15(12)19;2*3-1-2-7-8(4,5)6/h7-8,11-12,14-15H,2-6,9-10H2,1H3,(H,19,20)(H,23,24,25);5,7,13-14H,2-4,6,8-12H2,1H3,(H,20,21)(H,23,24,25);7-10,12-13H,2-6H2,1H3,(H,16,17);5,7,11-12H,2-4,6,8-10H2,1H3,(H,16,17);2*1-3H2,(H,4,5,6)/b;7-5-;;7-5-;;
InChIKeyNLTBYQUNVLATNN-WYBGSYJZSA-N
MW1653.87 g/mol
LogP5.44
Rot. Bonds44

About bis(2-aminoethyl hydrogen sulfate);(Z)-5-(2,5-dioxooxolan-3-yl)undec-6-enoic acid;4-(1,3-dioxo-7-propyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)butanoic acid;4-[1,3-dioxo-7-propyl-2-(2-sulfooxyethyl)-3a,4,7,7a-tetrahydroisoindol-4-yl]butanoic acid;(Z)-5-[2,5-dioxo-1-(2-sulfooxyethyl)pyrrolidin-3-yl]undec-6-enoic acid

bis(2-aminoethyl hydrogen sulfate);(Z)-5-(2,5-dioxooxolan-3-yl)undec-6-enoic acid;4-(1,3-dioxo-7-propyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)butanoic acid;4-[1,3-dioxo-7-propyl-2-(2-sulfooxyethyl)-3a,4,7,7a-tetrahydroisoindol-4-yl]butanoic acid;(Z)-5-[2,5-dioxo-1-(2-sulfooxyethyl)pyrrolidin-3-yl]undec-6-enoic acid (PubChem CID 159817096) has the molecular formula C68H108N4O34S4 and a molecular weight of 1653.87 g/mol. Its IUPAC name is bis(2-aminoethyl hydrogen sulfate);(Z)-5-(2,5-dioxooxolan-3-yl)undec-6-enoic acid;4-(1,3-dioxo-7-propyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)butanoic acid;4-[1,3-dioxo-7-propyl-2-(2-sulfooxyethyl)-3a,4,7,7a-tetrahydroisoindol-4-yl]butanoic acid;(Z)-5-[2,5-dioxo-1-(2-sulfooxyethyl)pyrrolidin-3-yl]undec-6-enoic acid.

Molecular Properties

Compound Namebis(2-aminoethyl hydrogen sulfate);(Z)-5-(2,5-dioxooxolan-3-yl)undec-6-enoic acid;4-(1,3-dioxo-7-propyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)butanoic acid;4-[1,3-dioxo-7-propyl-2-(2-sulfooxyethyl)-3a,4,7,7a-tetrahydroisoindol-4-yl]butanoic acid;(Z)-5-[2,5-dioxo-1-(2-sulfooxyethyl)pyrrolidin-3-yl]undec-6-enoic acid
PubChem CID159817096
Molecular FormulaC68H108N4O34S4
Molecular Weight1653.87 g/mol
Exact Mass1652.57
IUPAC Namebis(2-aminoethyl hydrogen sulfate);(Z)-5-(2,5-dioxooxolan-3-yl)undec-6-enoic acid;4-(1,3-dioxo-7-propyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)butanoic acid;4-[1,3-dioxo-7-propyl-2-(2-sulfooxyethyl)-3a,4,7,7a-tetrahydroisoindol-4-yl]butanoic acid;(Z)-5-[2,5-dioxo-1-(2-sulfooxyethyl)pyrrolidin-3-yl]undec-6-enoic acid
SMILESCCCC/C=C\C(CCCC(=O)O)C1CC(=O)N(CCOS(=O)(=O)O)C1=O.CCCC/C=C\C(CCCC(=O)O)C1CC(=O)OC1=O.CCCC1C=CC(CCCC(=O)O)C2C(=O)N(CCOS(=O)(=O)O)C(=O)C12.CCCC1C=CC(CCCC(=O)O)C2C(=O)OC(=O)C12.NCCOS(=O)(=O)O.NCCOS(=O)(=O)O
InChIInChI=1S/C17H25NO8S.C17H27NO8S.C15H20O5.C15H22O5.2C2H7NO4S/c1-2-4-11-7-8-12(5-3-6-13(19)20)15-14(11)16(21)18(17(15)22)9-10-26-27(23,24)25;1-2-3-4-5-7-13(8-6-9-16(20)21)14-12-15(19)18(17(14)22)10-11-26-27(23,24)25;1-2-4-9-7-8-10(5-3-6-11(16)17)13-12(9)14(18)20-15(13)19;1-2-3-4-5-7-11(8-6-9-13(16)17)12-10-14(18)20-15(12)19;2*3-1-2-7-8(4,5)6/h7-8,11-12,14-15H,2-6,9-10H2,1H3,(H,19,20)(H,23,24,25);5,7,13-14H,2-4,6,8-12H2,1H3,(H,20,21)(H,23,24,25);7-10,12-13H,2-6H2,1H3,(H,16,17);5,7,11-12H,2-4,6,8-10H2,1H3,(H,16,17);2*1-3H2,(H,4,5,6)/b;7-5-;;7-5-;;
InChIKeyNLTBYQUNVLATNN-WYBGSYJZSA-N
XLogP5.44
TPSA617.14 Ų
H-Bond Donors10
H-Bond Acceptors28
Rotatable Bonds44
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001653.87
LogP ≤ 55.44
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(2-aminoethyl hydrogen sulfate);(Z)-5-(2,5-dioxooxolan-3-yl)undec-6-enoic acid;4-(1,3-dioxo-7-propyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)butanoic acid;4-[1,3-dioxo-7-propyl-2-(2-sulfooxyethyl)-3a,4,7,7a-tetrahydroisoindol-4-yl]butanoic acid;(Z)-5-[2,5-dioxo-1-(2-sulfooxyethyl)pyrrolidin-3-yl]undec-6-enoic acid with MolForge

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Related Compounds

(Z)-5-[2,5-dioxo-1-(2-sulfooxyethyl)pyrrolidin-3-yl]undec-6-enoic acid
CID 118685239
9-(2,5-dioxooxolan-3-yl)octadec-10-enoic acid
CID 72559719
[1-[9-(2,5-dioxooxolan-3-yl)-9-(1,3-dioxo-7-pent-2-enyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)nonanoyl]oxy-3-[9-(2,5-dioxooxolan-3-yl)-9-(1,3-dioxo-7-pentyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)nonanoyl]oxypropan-2-yl] 9-(2,5-dioxooxolan-3-yl)octadec-10-enoate
CID 76782900
9-(2,5-dioxooxolan-3-yl)-11-octadec-12-en-9-ylperoxyoctadec-12-enoic acid
CID 91219426
11-(1-carboxyheptadec-11-en-8-ylperoxy)-9-(2,5-dioxooxolan-3-yl)octadec-12-enoic acid
CID 72526188
(E)-11-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-6-en-8-yl]peroxyoctadec-12-enoic acid
CID 59779248
(E)-9-[(E)-1-carboxy-11-(2,5-dioxooxolan-3-yl)heptadec-12-en-8-yl]peroxy-12-(2,5-dioxooxolan-3-yl)octadec-13-enoic acid;18-[(E)-19-carboxy-7-(2,5-dioxooxolan-3-yl)nonadec-5-en-10-yl]-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadecane-5-carboxylic acid;18-[(E)-19-carboxy-7-(2,5-dioxooxolan-3-yl)nonadec-5-en-10-yl]oxy-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadecane-5-carboxylic acid
CID 158422565
3-(10-methyltetradec-7-en-6-yl)oxolane-2,5-dione
CID 134320042
5-amino-4-oxoundec-6-enoic acid
CID 173122759
3-[(7E,9Z)-18-cyclopropyl-18-oxooctadeca-7,9-dien-6-yl]oxolane-2,5-dione
CID 176945760
18-[[(E)-17-carboxy-6-(2,5-dioxooxolan-3-yl)heptadec-4-en-9-yl]peroxymethyl]-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadecane-5-carboxylic acid
CID 87092150
3-[(E)-hept-4-en-3-yl]oxolane-2,5-dione
CID 22979801

Frequently Asked Questions

What is the IUPAC name of bis(2-aminoethyl hydrogen sulfate);(Z)-5-(2,5-dioxooxolan-3-yl)undec-6-enoic acid;4-(1,3-dioxo-7-propyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)butanoic acid;4-[1,3-dioxo-7-propyl-2-(2-sulfooxyethyl)-3a,4,7,7a-tetrahydroisoindol-4-yl]butanoic acid;(Z)-5-[2,5-dioxo-1-(2-sulfooxyethyl)pyrrolidin-3-yl]undec-6-enoic acid?
The IUPAC name of bis(2-aminoethyl hydrogen sulfate);(Z)-5-(2,5-dioxooxolan-3-yl)undec-6-enoic acid;4-(1,3-dioxo-7-propyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)butanoic acid;4-[1,3-dioxo-7-propyl-2-(2-sulfooxyethyl)-3a,4,7,7a-tetrahydroisoindol-4-yl]butanoic acid;(Z)-5-[2,5-dioxo-1-(2-sulfooxyethyl)pyrrolidin-3-yl]undec-6-enoic acid (CID 159817096) is bis(2-aminoethyl hydrogen sulfate);(Z)-5-(2,5-dioxooxolan-3-yl)undec-6-enoic acid;4-(1,3-dioxo-7-propyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)butanoic acid;4-[1,3-dioxo-7-propyl-2-(2-sulfooxyethyl)-3a,4,7,7a-tetrahydroisoindol-4-yl]butanoic acid;(Z)-5-[2,5-dioxo-1-(2-sulfooxyethyl)pyrrolidin-3-yl]undec-6-enoic acid.
What is the SMILES notation for bis(2-aminoethyl hydrogen sulfate);(Z)-5-(2,5-dioxooxolan-3-yl)undec-6-enoic acid;4-(1,3-dioxo-7-propyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)butanoic acid;4-[1,3-dioxo-7-propyl-2-(2-sulfooxyethyl)-3a,4,7,7a-tetrahydroisoindol-4-yl]butanoic acid;(Z)-5-[2,5-dioxo-1-(2-sulfooxyethyl)pyrrolidin-3-yl]undec-6-enoic acid?
The canonical SMILES for bis(2-aminoethyl hydrogen sulfate);(Z)-5-(2,5-dioxooxolan-3-yl)undec-6-enoic acid;4-(1,3-dioxo-7-propyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)butanoic acid;4-[1,3-dioxo-7-propyl-2-(2-sulfooxyethyl)-3a,4,7,7a-tetrahydroisoindol-4-yl]butanoic acid;(Z)-5-[2,5-dioxo-1-(2-sulfooxyethyl)pyrrolidin-3-yl]undec-6-enoic acid is CCCC/C=C\C(CCCC(=O)O)C1CC(=O)N(CCOS(=O)(=O)O)C1=O.CCCC/C=C\C(CCCC(=O)O)C1CC(=O)OC1=O.CCCC1C=CC(CCCC(=O)O)C2C(=O)N(CCOS(=O)(=O)O)C(=O)C12.CCCC1C=CC(CCCC(=O)O)C2C(=O)OC(=O)C12.NCCOS(=O)(=O)O.NCCOS(=O)(=O)O.
What is the InChIKey of bis(2-aminoethyl hydrogen sulfate);(Z)-5-(2,5-dioxooxolan-3-yl)undec-6-enoic acid;4-(1,3-dioxo-7-propyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)butanoic acid;4-[1,3-dioxo-7-propyl-2-(2-sulfooxyethyl)-3a,4,7,7a-tetrahydroisoindol-4-yl]butanoic acid;(Z)-5-[2,5-dioxo-1-(2-sulfooxyethyl)pyrrolidin-3-yl]undec-6-enoic acid?
The InChIKey is NLTBYQUNVLATNN-WYBGSYJZSA-N. The full InChI is InChI=1S/C17H25NO8S.C17H27NO8S.C15H20O5.C15H22O5.2C2H7NO4S/c1-2-4-11-7-8-12(5-3-6-13(19)20)15-14(11)16(21)18(17(15)22)9-10-26-27(23,24)25;1-2-3-4-5-7-13(8-6-9-16(20)21)14-12-15(19)18(17(14)22)10-11-26-27(23,24)25;1-2-4-9-7-8-10(5-3-6-11(16)17)13-12(9)14(18)20-15(13)19;1-2-3-4-5-7-11(8-6-9-13(16)17)12-10-14(18)20-15(12)19;2*3-1-2-7-8(4,5)6/h7-8,11-12,14-15H,2-6,9-10H2,1H3,(H,19,20)(H,23,24,25);5,7,13-14H,2-4,6,8-12H2,1H3,(H,20,21)(H,23,24,25);7-10,12-13H,2-6H2,1H3,(H,16,17);5,7,11-12H,2-4,6,8-10H2,1H3,(H,16,17);2*1-3H2,(H,4,5,6)/b;7-5-;;7-5-;;.
What are the key properties of bis(2-aminoethyl hydrogen sulfate);(Z)-5-(2,5-dioxooxolan-3-yl)undec-6-enoic acid;4-(1,3-dioxo-7-propyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)butanoic acid;4-[1,3-dioxo-7-propyl-2-(2-sulfooxyethyl)-3a,4,7,7a-tetrahydroisoindol-4-yl]butanoic acid;(Z)-5-[2,5-dioxo-1-(2-sulfooxyethyl)pyrrolidin-3-yl]undec-6-enoic acid?
bis(2-aminoethyl hydrogen sulfate);(Z)-5-(2,5-dioxooxolan-3-yl)undec-6-enoic acid;4-(1,3-dioxo-7-propyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)butanoic acid;4-[1,3-dioxo-7-propyl-2-(2-sulfooxyethyl)-3a,4,7,7a-tetrahydroisoindol-4-yl]butanoic acid;(Z)-5-[2,5-dioxo-1-(2-sulfooxyethyl)pyrrolidin-3-yl]undec-6-enoic acid has a molecular weight of 1653.87 g/mol, XLogP of 5.44, 44 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-aminoethyl hydrogen sulfate);(Z)-5-(2,5-dioxooxolan-3-yl)undec-6-enoic acid;4-(1,3-dioxo-7-propyl-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)butanoic acid;4-[1,3-dioxo-7-propyl-2-(2-sulfooxyethyl)-3a,4,7,7a-tetrahydroisoindol-4-yl]butanoic acid;(Z)-5-[2,5-dioxo-1-(2-sulfooxyethyl)pyrrolidin-3-yl]undec-6-enoic acid is sourced from PubChem (CID 159817096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).