sodium 2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate

C36H45N2NaO9S2 — CID 85156122

IUPACsodium 2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate
SMILESCC[N+](CC)=c1ccc2c(C=CC=C3N(CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCC(=O)O)cc(C(C)(C)C)oc-2c1.[Na+]
InChIInChI=1S/C36H46N2O9S2.Na/c1-7-37(8-2)26-15-17-28-25(22-33(35(3,4)5)47-31(28)23-26)12-9-13-32-36(6,19-10-14-34(39)40)29-24-27(49(44,45)46)16-18-30(29)38(32)20-11-21-48(41,42)43;/h9,12-13,15-18,22-24H,7-8,10-11,14,19-21H2,1-6H3,(H2-,39,40,41,42,43,44,45,46);/q;+1/p-1
InChIKeyWWLKNTWBUFTHKD-UHFFFAOYSA-M
MW736.88 g/mol
LogP2.27
Rot. Bonds13

About sodium 2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate

sodium 2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate (PubChem CID 85156122) has the molecular formula C36H45N2NaO9S2 and a molecular weight of 736.88 g/mol. Its IUPAC name is sodium 2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate.

Molecular Properties

Compound Namesodium 2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate
PubChem CID85156122
Molecular FormulaC36H45N2NaO9S2
Molecular Weight736.88 g/mol
Exact Mass736.25
IUPAC Namesodium 2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate
SMILESCC[N+](CC)=c1ccc2c(C=CC=C3N(CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCC(=O)O)cc(C(C)(C)C)oc-2c1.[Na+]
InChIInChI=1S/C36H46N2O9S2.Na/c1-7-37(8-2)26-15-17-28-25(22-33(35(3,4)5)47-31(28)23-26)12-9-13-32-36(6,19-10-14-34(39)40)29-24-27(49(44,45)46)16-18-30(29)38(32)20-11-21-48(41,42)43;/h9,12-13,15-18,22-24H,7-8,10-11,14,19-21H2,1-6H3,(H2-,39,40,41,42,43,44,45,46);/q;+1/p-1
InChIKeyWWLKNTWBUFTHKD-UHFFFAOYSA-M
XLogP2.27
TPSA171.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500736.88
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze sodium 2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate with MolForge

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Related Compounds

(2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]azaniumylidene]-2-tert-butylchromen-4-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate
CID 140696911
disodium;2-[3-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate
CID 139031417
disodium;2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate;(2-tert-butyl-4-methylchromen-7-ylidene)-diethylazanium;3-(4-ethoxy-4-oxobutyl)-2,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate;trifluoroborane;trimethoxymethane;fluoride
CID 158946514
2-[5-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]penta-2,4-dienylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate
CID 74932837
[2-tert-butyl-4-[(E,3Z)-3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-(2-methoxyethoxy)ethyl]azanium
CID 140789714
(2E)-2-[(2E,4E)-5-[2-tert-butyl-7-[ethyl-[(4-nitrophenyl)methyl]azaniumylidene]chromen-4-yl]penta-2,4-dienylidene]-3-methyl-3-propyl-1-(3-sulfonatopropyl)indole-5-sulfonate
CID 140575142
[2-tert-butyl-4-[(1E,3E,5Z)-5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium
CID 140697145
(2Z)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]-2-tert-butylchromen-4-yl]prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate
CID 140697009
disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate
CID 162313839
butyl-[2-tert-butyl-4-[3-[1-(5-carboxypentyl)-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethylazanium;[2-tert-butyl-4-[3-[1-butyl-3-(3-carboxypropyl)-3,5-dimethylindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-diethylazanium
CID 157449877
(2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate
CID 140696965
(2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
CID 154018462

Frequently Asked Questions

What is the IUPAC name of sodium 2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate?
The IUPAC name of sodium 2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate (CID 85156122) is sodium 2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate.
What is the SMILES notation for sodium 2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate?
The canonical SMILES for sodium 2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate is CC[N+](CC)=c1ccc2c(C=CC=C3N(CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCC(=O)O)cc(C(C)(C)C)oc-2c1.[Na+].
What is the InChIKey of sodium 2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate?
The InChIKey is WWLKNTWBUFTHKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H46N2O9S2.Na/c1-7-37(8-2)26-15-17-28-25(22-33(35(3,4)5)47-31(28)23-26)12-9-13-32-36(6,19-10-14-34(39)40)29-24-27(49(44,45)46)16-18-30(29)38(32)20-11-21-48(41,42)43;/h9,12-13,15-18,22-24H,7-8,10-11,14,19-21H2,1-6H3,(H2-,39,40,41,42,43,44,45,46);/q;+1/p-1.
What are the key properties of sodium 2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate?
sodium 2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate has a molecular weight of 736.88 g/mol, XLogP of 2.27, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate is sourced from PubChem (CID 85156122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).