2-[7-[5-[[2,9-dioxodecyl(methyl)amino]methyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate

C47H63N3O11S3-2 — CID 147829757

IUPAC2-[7-[5-[[2,9-dioxodecyl(methyl)amino]methyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate
SMILESCC(=O)CCCCCCC(=O)CN(C)Cc1ccc2c(c1)C(C)(C)C(=CC=CC=CC=CC1=[N+](CCCCS(=O)(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C1(C)C)N2CCCCS(=O)(=O)[O-]
InChIInChI=1S/C47H65N3O11S3/c1-36(51)20-12-10-11-13-21-38(52)35-48(6)34-37-24-26-42-40(32-37)46(2,3)44(49(42)28-16-18-30-62(53,54)55)22-14-8-7-9-15-23-45-47(4,5)41-33-39(64(59,60)61)25-27-43(41)50(45)29-17-19-31-63(56,57)58/h7-9,14-15,22-27,32-33H,10-13,16-21,28-31,34-35H2,1-6H3,(H2-,53,54,55,56,57,58,59,60,61)/p-2
InChIKeyHQWBOXLBIXUGBJ-UHFFFAOYSA-L
MW942.23 g/mol
LogP6.90
Rot. Bonds26

About 2-[7-[5-[[2,9-dioxodecyl(methyl)amino]methyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate

2-[7-[5-[[2,9-dioxodecyl(methyl)amino]methyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate (PubChem CID 147829757) has the molecular formula C47H63N3O11S3-2 and a molecular weight of 942.23 g/mol. Its IUPAC name is 2-[7-[5-[[2,9-dioxodecyl(methyl)amino]methyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate.

Molecular Properties

Compound Name2-[7-[5-[[2,9-dioxodecyl(methyl)amino]methyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate
PubChem CID147829757
Molecular FormulaC47H63N3O11S3-2
Molecular Weight942.23 g/mol
Exact Mass941.36
IUPAC Name2-[7-[5-[[2,9-dioxodecyl(methyl)amino]methyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate
SMILESCC(=O)CCCCCCC(=O)CN(C)Cc1ccc2c(c1)C(C)(C)C(=CC=CC=CC=CC1=[N+](CCCCS(=O)(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C1(C)C)N2CCCCS(=O)(=O)[O-]
InChIInChI=1S/C47H65N3O11S3/c1-36(51)20-12-10-11-13-21-38(52)35-48(6)34-37-24-26-42-40(32-37)46(2,3)44(49(42)28-16-18-30-62(53,54)55)22-14-8-7-9-15-23-45-47(4,5)41-33-39(64(59,60)61)25-27-43(41)50(45)29-17-19-31-63(56,57)58/h7-9,14-15,22-27,32-33H,10-13,16-21,28-31,34-35H2,1-6H3,(H2-,53,54,55,56,57,58,59,60,61)/p-2
InChIKeyHQWBOXLBIXUGBJ-UHFFFAOYSA-L
XLogP6.90
TPSA215.23 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.23
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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 2-[7-[5-[[2,9-dioxodecyl(methyl)amino]methyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate with MolForge

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Related Compounds

1-(5-carboxypentyl)-2-[(1E,3E,5Z)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 137239707
3-[2-[7-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate
CID 171902143
tetrasodium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]-4-(2-sulfonatoethyl)hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate
CID 160662109
tripotassium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate
CID 59973264
potassium (2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-[6-(2-methylsulfonylsulfanylethylamino)-6-oxohexyl]-5-sulfonatoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-[6-(2-methylsulfonylsulfanylethylamino)-6-oxohexyl]indole-5-sulfonate
CID 51346558
6-[2-[(1E,3E,5E,7Z)-7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 126455180
potassium 4-[(2E)-5-chloro-2-[(2E,4E,6E)-7-[5-chloro-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 156685332
1-(6,13-dioxopentadecyl)-2-[(1E,3E,5Z)-5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 167670631
disodium;(2E)-2-[(2E,4E,6E)-7-[5-carboxy-3,3-dimethyl-1-(2-sulfonatoethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate
CID 140513808
3-[2-[5-(3,3-dimethyl-1-propyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-[[methyl-[4-oxo-4-[(4-sulfamoylphenyl)methylamino]butyl]amino]methyl]indol-1-yl]propane-1-sulfonate;sulfur trioxide
CID 159955541
(2Z)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 91811031
2-[5-[3,3-dimethyl-1-[6-oxo-6-(2-sulfoethylsulfanyl)hexyl]-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 172847997

Frequently Asked Questions

What is the IUPAC name of 2-[7-[5-[[2,9-dioxodecyl(methyl)amino]methyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate?
The IUPAC name of 2-[7-[5-[[2,9-dioxodecyl(methyl)amino]methyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate (CID 147829757) is 2-[7-[5-[[2,9-dioxodecyl(methyl)amino]methyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate.
What is the SMILES notation for 2-[7-[5-[[2,9-dioxodecyl(methyl)amino]methyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate?
The canonical SMILES for 2-[7-[5-[[2,9-dioxodecyl(methyl)amino]methyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate is CC(=O)CCCCCCC(=O)CN(C)Cc1ccc2c(c1)C(C)(C)C(=CC=CC=CC=CC1=[N+](CCCCS(=O)(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C1(C)C)N2CCCCS(=O)(=O)[O-].
What is the InChIKey of 2-[7-[5-[[2,9-dioxodecyl(methyl)amino]methyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate?
The InChIKey is HQWBOXLBIXUGBJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C47H65N3O11S3/c1-36(51)20-12-10-11-13-21-38(52)35-48(6)34-37-24-26-42-40(32-37)46(2,3)44(49(42)28-16-18-30-62(53,54)55)22-14-8-7-9-15-23-45-47(4,5)41-33-39(64(59,60)61)25-27-43(41)50(45)29-17-19-31-63(56,57)58/h7-9,14-15,22-27,32-33H,10-13,16-21,28-31,34-35H2,1-6H3,(H2-,53,54,55,56,57,58,59,60,61)/p-2.
What are the key properties of 2-[7-[5-[[2,9-dioxodecyl(methyl)amino]methyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate?
2-[7-[5-[[2,9-dioxodecyl(methyl)amino]methyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate has a molecular weight of 942.23 g/mol, XLogP of 6.90, 26 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[5-[[2,9-dioxodecyl(methyl)amino]methyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate is sourced from PubChem (CID 147829757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).