[4-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium

C45H52N3O10S+ — CID 123145887

IUPAC[4-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium
SMILESCOCC[N+](CCOC)=c1ccc2c(C=CC=C3N(CCCCCC(=O)On4c(O)ccc4O)c4ccc(S(=O)(=O)O)cc4C3(C)C)c(C)c(-c3ccccc3)oc-2c1
InChIInChI=1S/C45H51N3O10S/c1-31-35(36-20-18-33(46(25-27-55-4)26-28-56-5)29-39(36)57-44(31)32-13-8-6-9-14-32)15-12-16-40-45(2,3)37-30-34(59(52,53)54)19-21-38(37)47(40)24-11-7-10-17-43(51)58-48-41(49)22-23-42(48)50/h6,8-9,12-16,18-23,29-30H,7,10-11,17,24-28H2,1-5H3,(H2-,49,50,52,53,54)/p+1
InChIKeyILCRNGZURRCRND-UHFFFAOYSA-O
MW826.99 g/mol
LogP6.79
Rot. Bonds17

About [4-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium

[4-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium (PubChem CID 123145887) has the molecular formula C45H52N3O10S+ and a molecular weight of 826.99 g/mol. Its IUPAC name is [4-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium.

Molecular Properties

Compound Name[4-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium
PubChem CID123145887
Molecular FormulaC45H52N3O10S+
Molecular Weight826.99 g/mol
Exact Mass826.34
IUPAC Name[4-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium
SMILESCOCC[N+](CCOC)=c1ccc2c(C=CC=C3N(CCCCCC(=O)On4c(O)ccc4O)c4ccc(S(=O)(=O)O)cc4C3(C)C)c(C)c(-c3ccccc3)oc-2c1
InChIInChI=1S/C45H51N3O10S/c1-31-35(36-20-18-33(46(25-27-55-4)26-28-56-5)29-39(36)57-44(31)32-13-8-6-9-14-32)15-12-16-40-45(2,3)37-30-34(59(52,53)54)19-21-38(37)47(40)24-11-7-10-17-43(51)58-48-41(49)22-23-42(48)50/h6,8-9,12-16,18-23,29-30H,7,10-11,17,24-28H2,1-5H3,(H2-,49,50,52,53,54)/p+1
InChIKeyILCRNGZURRCRND-UHFFFAOYSA-O
XLogP6.79
TPSA163.91 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.99
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-bis[2-(2-methoxyethoxy)ethyl]azanium
CID 123459728
(2Z)-2-[(2E,4E)-5-[7-[bis(2-methoxyethyl)azaniumylidene]-3-methyl-2-phenylchromen-4-yl]penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate
CID 140697347
(2Z)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]-3-methyl-2-phenylchromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonate
CID 140696907
(2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]azaniumylidene]-3-methyl-2-phenylchromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonate
CID 140696928
[4-[3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium
CID 123406956
[2-[7-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-4-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium
CID 123847046
[2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium
CID 123252308
[4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis(2-methoxyethyl)azanium
CID 140696777
[4-[[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]methyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium
CID 123168257
[4-[(E,3Z)-3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-diethylazanium
CID 135410140
[2-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-4-phenylchromen-7-ylidene]-diethylazanium
CID 135903075
[2-tert-butyl-4-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]azanium
CID 140697172

Frequently Asked Questions

What is the IUPAC name of [4-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium?
The IUPAC name of [4-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium (CID 123145887) is [4-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium.
What is the SMILES notation for [4-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium?
The canonical SMILES for [4-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium is COCC[N+](CCOC)=c1ccc2c(C=CC=C3N(CCCCCC(=O)On4c(O)ccc4O)c4ccc(S(=O)(=O)O)cc4C3(C)C)c(C)c(-c3ccccc3)oc-2c1.
What is the InChIKey of [4-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium?
The InChIKey is ILCRNGZURRCRND-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H51N3O10S/c1-31-35(36-20-18-33(46(25-27-55-4)26-28-56-5)29-39(36)57-44(31)32-13-8-6-9-14-32)15-12-16-40-45(2,3)37-30-34(59(52,53)54)19-21-38(37)47(40)24-11-7-10-17-43(51)58-48-41(49)22-23-42(48)50/h6,8-9,12-16,18-23,29-30H,7,10-11,17,24-28H2,1-5H3,(H2-,49,50,52,53,54)/p+1.
What are the key properties of [4-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium?
[4-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium has a molecular weight of 826.99 g/mol, XLogP of 6.79, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-bis(2-methoxyethyl)azanium is sourced from PubChem (CID 123145887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).