3-aminopropanoic acid;2-[(E)-2-[(3E)-2-(2-carboxyethylamino)-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate

C78H99ClN6O28S8 — CID 160624131

IUPAC3-aminopropanoic acid;2-[(E)-2-[(3E)-2-(2-carboxyethylamino)-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate
SMILESCC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3\N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)[O-])cc21.CC1(C)C(/C=C/C2=C(NCCC(=O)O)/C(=C/C=C3\N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)[O-])cc21.NCCC(=O)O
InChIInChI=1S/C39H49N3O14S4.C36H43ClN2O12S4.C3H7NO2/c1-38(2)30-24-28(59(51,52)53)12-14-32(30)41(20-6-22-57(45,46)47)34(38)16-10-26-8-5-9-27(37(26)40-19-18-36(43)44)11-17-35-39(3,4)31-25-29(60(54,55)56)13-15-33(31)42(35)21-7-23-58(48,49)50;1-35(2)28-22-26(54(46,47)48)12-14-30(28)38(18-6-20-52(40,41)42)32(35)16-10-24-8-5-9-25(34(24)37)11-17-33-36(3,4)29-23-27(55(49,50)51)13-15-31(29)39(33)19-7-21-53(43,44)45;4-2-1-3(5)6/h10-17,24-25H,5-9,18-23H2,1-4H3,(H5,43,44,45,46,47,48,49,50,51,52,53,54,55,56);10-17,22-23H,5-9,18-21H2,1-4H3,(H3-,40,41,42,43,44,45,46,47,48,49,50,51);1-2,4H2,(H,5,6)/b26-10+,34-16-;;
InChIKeyRHBOYZOUGIJUSU-IOHOICJGSA-N
MW1860.65 g/mol
LogP9.47
Rot. Bonds32

About 3-aminopropanoic acid;2-[(E)-2-[(3E)-2-(2-carboxyethylamino)-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate

3-aminopropanoic acid;2-[(E)-2-[(3E)-2-(2-carboxyethylamino)-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate (PubChem CID 160624131) has the molecular formula C78H99ClN6O28S8 and a molecular weight of 1860.65 g/mol. Its IUPAC name is 3-aminopropanoic acid;2-[(E)-2-[(3E)-2-(2-carboxyethylamino)-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate.

Molecular Properties

Compound Name3-aminopropanoic acid;2-[(E)-2-[(3E)-2-(2-carboxyethylamino)-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate
PubChem CID160624131
Molecular FormulaC78H99ClN6O28S8
Molecular Weight1860.65 g/mol
Exact Mass1858.40
IUPAC Name3-aminopropanoic acid;2-[(E)-2-[(3E)-2-(2-carboxyethylamino)-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate
SMILESCC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3\N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)[O-])cc21.CC1(C)C(/C=C/C2=C(NCCC(=O)O)/C(=C/C=C3\N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)[O-])cc21.NCCC(=O)O
InChIInChI=1S/C39H49N3O14S4.C36H43ClN2O12S4.C3H7NO2/c1-38(2)30-24-28(59(51,52)53)12-14-32(30)41(20-6-22-57(45,46)47)34(38)16-10-26-8-5-9-27(37(26)40-19-18-36(43)44)11-17-35-39(3,4)31-25-29(60(54,55)56)13-15-33(31)42(35)21-7-23-58(48,49)50;1-35(2)28-22-26(54(46,47)48)12-14-30(28)38(18-6-20-52(40,41)42)32(35)16-10-24-8-5-9-25(34(24)37)11-17-33-36(3,4)29-23-27(55(49,50)51)13-15-31(29)39(33)19-7-21-53(43,44)45;4-2-1-3(5)6/h10-17,24-25H,5-9,18-23H2,1-4H3,(H5,43,44,45,46,47,48,49,50,51,52,53,54,55,56);10-17,22-23H,5-9,18-21H2,1-4H3,(H3-,40,41,42,43,44,45,46,47,48,49,50,51);1-2,4H2,(H,5,6)/b26-10+,34-16-;;
InChIKeyRHBOYZOUGIJUSU-IOHOICJGSA-N
XLogP9.47
TPSA565.77 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds32
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001860.65
LogP ≤ 59.47
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-aminopropanoic acid;2-[(E)-2-[(3E)-2-(2-carboxyethylamino)-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate with MolForge

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Related Compounds

2-[[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]propanoic acid
CID 46869317
2-[[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]-3-hydroxybutanoic acid
CID 46869522
(2E)-2-[(2E)-2-[2-(2,6-dichlorophenyl)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 56969344
6-[2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid
CID 159790448
3-[(2E)-5-chloro-2-[(2E)-2-[2-chloro-3-[(E)-2-(5-chloro-3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 153427899
sodium;2-[2-[2-[3-(4-carboxybutyl)-2,4,6-trifluorophenyl]-3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate;hydride
CID 173078517
(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-(2-formyloxyethylamino)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 163946339
4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate
CID 140801679
3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]phenyl]propanoic acid
CID 122534772
1-[2-[[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]-3-sulfopropanoyl]piperidine-4-carboxylic acid
CID 46869583
2-[2-[3-[2-[5-carboxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid
CID 102528077
2-[(E)-2-[(3E)-2-[(1-formyloxy-2-hydroxyethyl)amino]-3-[(2Z)-2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 58566988

Frequently Asked Questions

What is the IUPAC name of 3-aminopropanoic acid;2-[(E)-2-[(3E)-2-(2-carboxyethylamino)-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate?
The IUPAC name of 3-aminopropanoic acid;2-[(E)-2-[(3E)-2-(2-carboxyethylamino)-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate (CID 160624131) is 3-aminopropanoic acid;2-[(E)-2-[(3E)-2-(2-carboxyethylamino)-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate.
What is the SMILES notation for 3-aminopropanoic acid;2-[(E)-2-[(3E)-2-(2-carboxyethylamino)-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate?
The canonical SMILES for 3-aminopropanoic acid;2-[(E)-2-[(3E)-2-(2-carboxyethylamino)-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3\N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)[O-])cc21.CC1(C)C(/C=C/C2=C(NCCC(=O)O)/C(=C/C=C3\N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)[O-])cc21.NCCC(=O)O.
What is the InChIKey of 3-aminopropanoic acid;2-[(E)-2-[(3E)-2-(2-carboxyethylamino)-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate?
The InChIKey is RHBOYZOUGIJUSU-IOHOICJGSA-N. The full InChI is InChI=1S/C39H49N3O14S4.C36H43ClN2O12S4.C3H7NO2/c1-38(2)30-24-28(59(51,52)53)12-14-32(30)41(20-6-22-57(45,46)47)34(38)16-10-26-8-5-9-27(37(26)40-19-18-36(43)44)11-17-35-39(3,4)31-25-29(60(54,55)56)13-15-33(31)42(35)21-7-23-58(48,49)50;1-35(2)28-22-26(54(46,47)48)12-14-30(28)38(18-6-20-52(40,41)42)32(35)16-10-24-8-5-9-25(34(24)37)11-17-33-36(3,4)29-23-27(55(49,50)51)13-15-31(29)39(33)19-7-21-53(43,44)45;4-2-1-3(5)6/h10-17,24-25H,5-9,18-23H2,1-4H3,(H5,43,44,45,46,47,48,49,50,51,52,53,54,55,56);10-17,22-23H,5-9,18-21H2,1-4H3,(H3-,40,41,42,43,44,45,46,47,48,49,50,51);1-2,4H2,(H,5,6)/b26-10+,34-16-;;.
What are the key properties of 3-aminopropanoic acid;2-[(E)-2-[(3E)-2-(2-carboxyethylamino)-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate?
3-aminopropanoic acid;2-[(E)-2-[(3E)-2-(2-carboxyethylamino)-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate has a molecular weight of 1860.65 g/mol, XLogP of 9.47, 32 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropanoic acid;2-[(E)-2-[(3E)-2-(2-carboxyethylamino)-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate;2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate is sourced from PubChem (CID 160624131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).