sodium (2Z)-3-[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonate

C42H47N6NaO8S2 — CID 25006897

IUPACsodium (2Z)-3-[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonate
SMILESCCN1/C(=C\C=C\C2=[N+](CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(CCCC(=O)NCc2ccc(COc3nccc(N)n3)cc2)c2cc(S(=O)(=O)[O-])ccc21.[Na+]
InChIInChI=1S/C42H48N6O8S2.Na/c1-6-47-34-19-17-30(57(50,51)52)24-32(34)41(3,4)36(47)10-8-11-37-42(5,33-25-31(58(53,54)55)18-20-35(33)48(37)7-2)22-9-12-39(49)45-26-28-13-15-29(16-14-28)27-56-40-44-23-21-38(43)46-40;/h8,10-11,13-21,23-25H,6-7,9,12,22,26-27H2,1-5H3,(H4-,43,44,45,46,49,50,51,52,53,54,55);/q;+1/p-1
InChIKeyQVENPRYSAWHFSC-UHFFFAOYSA-M
MW851.00 g/mol
LogP2.57
Rot. Bonds15

About sodium (2Z)-3-[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonate

sodium (2Z)-3-[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonate (PubChem CID 25006897) has the molecular formula C42H47N6NaO8S2 and a molecular weight of 851.00 g/mol. Its IUPAC name is sodium (2Z)-3-[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonate.

Molecular Properties

Compound Namesodium (2Z)-3-[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonate
PubChem CID25006897
Molecular FormulaC42H47N6NaO8S2
Molecular Weight851.00 g/mol
Exact Mass850.28
IUPAC Namesodium (2Z)-3-[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonate
SMILESCCN1/C(=C\C=C\C2=[N+](CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(CCCC(=O)NCc2ccc(COc3nccc(N)n3)cc2)c2cc(S(=O)(=O)[O-])ccc21.[Na+]
InChIInChI=1S/C42H48N6O8S2.Na/c1-6-47-34-19-17-30(57(50,51)52)24-32(34)41(3,4)36(47)10-8-11-37-42(5,33-25-31(58(53,54)55)18-20-35(33)48(37)7-2)22-9-12-39(49)45-26-28-13-15-29(16-14-28)27-56-40-44-23-21-38(43)46-40;/h8,10-11,13-21,23-25H,6-7,9,12,22,26-27H2,1-5H3,(H4-,43,44,45,46,49,50,51,52,53,54,55);/q;+1/p-1
InChIKeyQVENPRYSAWHFSC-UHFFFAOYSA-M
XLogP2.57
TPSA210.78 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.00
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 sodium (2Z)-3-[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonate with MolForge

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Launch Full Analysis

Related Compounds

(2E)-3-[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid
CID 58445904
(2E)-3-[4-[[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid
CID 173467556
sodium 2-[(1E,3E,5E)-5-[3-[6-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-4-oxohexyl]-1-ethyl-3,5-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate
CID 162005646
(2E)-3-[4-[[4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid
CID 158063190
[4-[[4-[(2E)-1-ethyl-2-[(2E,4E)-5-[1-ethyl-5-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-5-[hydroperoxy(methyl)phosphoryl]-3-methylindol-3-yl]butanoylamino]methyl]phenyl]methyl 5-methyl-N-prop-1-en-2-yl-1H-imidazole-4-carboximidate
CID 143962357
potassium 1-ethyl-2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 101190951
(2E)-1-(5-carboxypentyl)-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate
CID 140652377
2-[(1E,3E,5E)-5-[5-(2-carboxyethyl)-1-ethyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate
CID 25120199
2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-1-[6-[2-(4-hydroxyphenyl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 146018932
2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-1-[6-oxo-6-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]hexyl]indol-1-ium-5-sulfonate
CID 172653566
1-ethyl-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 137213553
1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate
CID 149371868

Frequently Asked Questions

What is the IUPAC name of sodium (2Z)-3-[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonate?
The IUPAC name of sodium (2Z)-3-[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonate (CID 25006897) is sodium (2Z)-3-[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonate.
What is the SMILES notation for sodium (2Z)-3-[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonate?
The canonical SMILES for sodium (2Z)-3-[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonate is CCN1/C(=C\C=C\C2=[N+](CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(CCCC(=O)NCc2ccc(COc3nccc(N)n3)cc2)c2cc(S(=O)(=O)[O-])ccc21.[Na+].
What is the InChIKey of sodium (2Z)-3-[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonate?
The InChIKey is QVENPRYSAWHFSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H48N6O8S2.Na/c1-6-47-34-19-17-30(57(50,51)52)24-32(34)41(3,4)36(47)10-8-11-37-42(5,33-25-31(58(53,54)55)18-20-35(33)48(37)7-2)22-9-12-39(49)45-26-28-13-15-29(16-14-28)27-56-40-44-23-21-38(43)46-40;/h8,10-11,13-21,23-25H,6-7,9,12,22,26-27H2,1-5H3,(H4-,43,44,45,46,49,50,51,52,53,54,55);/q;+1/p-1.
What are the key properties of sodium (2Z)-3-[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonate?
sodium (2Z)-3-[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonate has a molecular weight of 851.00 g/mol, XLogP of 2.57, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2Z)-3-[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonate is sourced from PubChem (CID 25006897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).