potassium (2Z)-1-(5-carboxypentyl)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate

C37H45KN2O10S2 — CID 15460419

IUPACpotassium (2Z)-1-(5-carboxypentyl)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate
SMILESCC1(C)C(/C=C/C=C/C=C2\N(CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc21.[K+]
InChIInChI=1S/C37H46N2O10S2.K/c1-36(2)28-24-26(50(44,45)46)18-20-30(28)38(22-12-6-10-16-34(40)41)32(36)14-8-5-9-15-33-37(3,4)29-25-27(51(47,48)49)19-21-31(29)39(33)23-13-7-11-17-35(42)43;/h5,8-9,14-15,18-21,24-25H,6-7,10-13,16-17,22-23H2,1-4H3,(H3-,40,41,42,43,44,45,46,47,48,49);/q;+1/p-1
InChIKeySYPLZDLIQRWUCY-UHFFFAOYSA-M
MW781.00 g/mol
LogP2.96
Rot. Bonds17

About potassium (2Z)-1-(5-carboxypentyl)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate

potassium (2Z)-1-(5-carboxypentyl)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate (PubChem CID 15460419) has the molecular formula C37H45KN2O10S2 and a molecular weight of 781.00 g/mol. Its IUPAC name is potassium (2Z)-1-(5-carboxypentyl)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate.

Molecular Properties

Compound Namepotassium (2Z)-1-(5-carboxypentyl)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate
PubChem CID15460419
Molecular FormulaC37H45KN2O10S2
Molecular Weight781.00 g/mol
Exact Mass780.22
IUPAC Namepotassium (2Z)-1-(5-carboxypentyl)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate
SMILESCC1(C)C(/C=C/C=C/C=C2\N(CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc21.[K+]
InChIInChI=1S/C37H46N2O10S2.K/c1-36(2)28-24-26(50(44,45)46)18-20-30(28)38(22-12-6-10-16-34(40)41)32(36)14-8-5-9-15-33-37(3,4)29-25-27(51(47,48)49)19-21-31(29)39(33)23-13-7-11-17-35(42)43;/h5,8-9,14-15,18-21,24-25H,6-7,10-13,16-17,22-23H2,1-4H3,(H3-,40,41,42,43,44,45,46,47,48,49);/q;+1/p-1
InChIKeySYPLZDLIQRWUCY-UHFFFAOYSA-M
XLogP2.96
TPSA195.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500781.00
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze potassium (2Z)-1-(5-carboxypentyl)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate with MolForge

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Related Compounds

Tetrasulfocyanine(3-)
CID 44629461
(2E)-2-[(E)-3-[3,3-dimethyl-1-[6-oxo-6-[[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butyl]amino]hexyl]-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 44447107
6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid chloride
CID 155568092
1-(5-Carboxypentyl)-2,3,3-trimethyl-3H-indol-1-ium-5-sulfonate
CID 15460418
6-[(2Z)-3,3-Dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoic acid;bromide
CID 112758624
Cyanine5 carboxylic acid (bromide)
CID 118705405
Cy5 NHS Ester
CID 126969923
3H-Indolium, 2-(7-(1,3-dihydro-3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)-2H-indol-2-ylidene)-4-methyl-1,3,5-heptatrien-1-yl)-3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)-, inner salt
CID 44147472
2-{(1e,3z,5e,7e)-7-[3,3-Dimethyl-5-Sulfo-1-(2-Sulfoethyl)-1,3-Dihydro-2h-Indol-2-Ylidene]-4-Methylhepta-1,3,5-Trien-1-Yl}-3,3-Dimethyl-5-Sulfo-1-(2-Sulfoethyl)-3h-Indolium
CID 10123544
2-[(1E,3E,5Z)-5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-6-sulfonate
CID 118734323
Tetrasulfocyanine
CID 10123543
Cy7 dye
CID 44140616

Frequently Asked Questions

What is the IUPAC name of potassium (2Z)-1-(5-carboxypentyl)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate?
The IUPAC name of potassium (2Z)-1-(5-carboxypentyl)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate (CID 15460419) is potassium (2Z)-1-(5-carboxypentyl)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate.
What is the SMILES notation for potassium (2Z)-1-(5-carboxypentyl)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate?
The canonical SMILES for potassium (2Z)-1-(5-carboxypentyl)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate is CC1(C)C(/C=C/C=C/C=C2\N(CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc21.[K+].
What is the InChIKey of potassium (2Z)-1-(5-carboxypentyl)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate?
The InChIKey is SYPLZDLIQRWUCY-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H46N2O10S2.K/c1-36(2)28-24-26(50(44,45)46)18-20-30(28)38(22-12-6-10-16-34(40)41)32(36)14-8-5-9-15-33-37(3,4)29-25-27(51(47,48)49)19-21-31(29)39(33)23-13-7-11-17-35(42)43;/h5,8-9,14-15,18-21,24-25H,6-7,10-13,16-17,22-23H2,1-4H3,(H3-,40,41,42,43,44,45,46,47,48,49);/q;+1/p-1.
What are the key properties of potassium (2Z)-1-(5-carboxypentyl)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate?
potassium (2Z)-1-(5-carboxypentyl)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate has a molecular weight of 781.00 g/mol, XLogP of 2.96, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2Z)-1-(5-carboxypentyl)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate is sourced from PubChem (CID 15460419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).