3-[2-[5-[1-butyl-5-[[4-hydroxypent-4-enyl(methyl)amino]methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid

C39H54N3O4S+ — CID 157236759

IUPAC3-[2-[5-[1-butyl-5-[[4-hydroxypent-4-enyl(methyl)amino]methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
SMILESC=C(O)CCCN(C)Cc1ccc2c(c1)C(C)(C)C(=CC=CC=CC1=[N+](CCCS(=O)(=O)O)c3ccccc3C1(C)C)N2CCCC
InChIInChI=1S/C39H53N3O4S/c1-8-9-25-41-35-23-22-31(29-40(7)24-15-17-30(2)43)28-33(35)39(5,6)37(41)21-12-10-11-20-36-38(3,4)32-18-13-14-19-34(32)42(36)26-16-27-47(44,45)46/h10-14,18-23,28H,2,8-9,15-17,24-27,29H2,1,3-7H3,(H-,43,44,45,46)/p+1
InChIKeyJOKUGZTTYIGYDI-UHFFFAOYSA-O
MW660.94 g/mol
LogP8.22
Rot. Bonds16

About 3-[2-[5-[1-butyl-5-[[4-hydroxypent-4-enyl(methyl)amino]methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid

3-[2-[5-[1-butyl-5-[[4-hydroxypent-4-enyl(methyl)amino]methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 157236759) has the molecular formula C39H54N3O4S+ and a molecular weight of 660.94 g/mol. Its IUPAC name is 3-[2-[5-[1-butyl-5-[[4-hydroxypent-4-enyl(methyl)amino]methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[5-[1-butyl-5-[[4-hydroxypent-4-enyl(methyl)amino]methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
PubChem CID157236759
Molecular FormulaC39H54N3O4S+
Molecular Weight660.94 g/mol
Exact Mass660.38
IUPAC Name3-[2-[5-[1-butyl-5-[[4-hydroxypent-4-enyl(methyl)amino]methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
SMILESC=C(O)CCCN(C)Cc1ccc2c(c1)C(C)(C)C(=CC=CC=CC1=[N+](CCCS(=O)(=O)O)c3ccccc3C1(C)C)N2CCCC
InChIInChI=1S/C39H53N3O4S/c1-8-9-25-41-35-23-22-31(29-40(7)24-15-17-30(2)43)28-33(35)39(5,6)37(41)21-12-10-11-20-36-38(3,4)32-18-13-14-19-34(32)42(36)26-16-27-47(44,45)46/h10-14,18-23,28H,2,8-9,15-17,24-27,29H2,1,3-7H3,(H-,43,44,45,46)/p+1
InChIKeyJOKUGZTTYIGYDI-UHFFFAOYSA-O
XLogP8.22
TPSA84.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.94
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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'}

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Related Compounds

3-[2-[5-[1-butyl-5-[[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
CID 157091139
3-[2-[7-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 76662166
4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 4090077
4-[2-[5-[1-(3-aminopropyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 147355880
6-[2-[5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 90699822
3-[2-[5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfamoylindol-1-yl]propanoic acid
CID 73314031
2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid
CID 102100705
(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid
CID 75535089
6-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 129303793
6-[2-[3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 123626197
2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 58195778
4-[[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]methyl]benzoic acid
CID 177490381

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[1-butyl-5-[[4-hydroxypent-4-enyl(methyl)amino]methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[5-[1-butyl-5-[[4-hydroxypent-4-enyl(methyl)amino]methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid (CID 157236759) is 3-[2-[5-[1-butyl-5-[[4-hydroxypent-4-enyl(methyl)amino]methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[5-[1-butyl-5-[[4-hydroxypent-4-enyl(methyl)amino]methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[5-[1-butyl-5-[[4-hydroxypent-4-enyl(methyl)amino]methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid is C=C(O)CCCN(C)Cc1ccc2c(c1)C(C)(C)C(=CC=CC=CC1=[N+](CCCS(=O)(=O)O)c3ccccc3C1(C)C)N2CCCC.
What is the InChIKey of 3-[2-[5-[1-butyl-5-[[4-hydroxypent-4-enyl(methyl)amino]methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?
The InChIKey is JOKUGZTTYIGYDI-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H53N3O4S/c1-8-9-25-41-35-23-22-31(29-40(7)24-15-17-30(2)43)28-33(35)39(5,6)37(41)21-12-10-11-20-36-38(3,4)32-18-13-14-19-34(32)42(36)26-16-27-47(44,45)46/h10-14,18-23,28H,2,8-9,15-17,24-27,29H2,1,3-7H3,(H-,43,44,45,46)/p+1.
What are the key properties of 3-[2-[5-[1-butyl-5-[[4-hydroxypent-4-enyl(methyl)amino]methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?
3-[2-[5-[1-butyl-5-[[4-hydroxypent-4-enyl(methyl)amino]methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 660.94 g/mol, XLogP of 8.22, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[1-butyl-5-[[4-hydroxypent-4-enyl(methyl)amino]methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 157236759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).