4-[2-[5-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate

C42H47N2O6S2- — CID 59086716

IUPAC4-[2-[5-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
SMILESCC(C=CC1=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c2C1(C)C)=CC=C1N(CCCCS(=O)(=O)[O-])c2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C42H48N2O6S2/c1-30(18-24-37-41(2,3)39-33-16-8-6-14-31(33)20-22-35(39)43(37)26-10-12-28-51(45,46)47)19-25-38-42(4,5)40-34-17-9-7-15-32(34)21-23-36(40)44(38)27-11-13-29-52(48,49)50/h6-9,14-25H,10-13,26-29H2,1-5H3,(H-,45,46,47,48,49,50)/p-1
InChIKeyWKUGAEAONMRIPC-UHFFFAOYSA-M
MW739.98 g/mol
LogP8.20
Rot. Bonds13

About 4-[2-[5-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate

4-[2-[5-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate (PubChem CID 59086716) has the molecular formula C42H47N2O6S2- and a molecular weight of 739.98 g/mol. Its IUPAC name is 4-[2-[5-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[2-[5-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
PubChem CID59086716
Molecular FormulaC42H47N2O6S2-
Molecular Weight739.98 g/mol
Exact Mass739.29
IUPAC Name4-[2-[5-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
SMILESCC(C=CC1=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c2C1(C)C)=CC=C1N(CCCCS(=O)(=O)[O-])c2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C42H48N2O6S2/c1-30(18-24-37-41(2,3)39-33-16-8-6-14-31(33)20-22-35(39)43(37)26-10-12-28-51(45,46)47)19-25-38-42(4,5)40-34-17-9-7-15-32(34)21-23-36(40)44(38)27-11-13-29-52(48,49)50/h6-9,14-25H,10-13,26-29H2,1-5H3,(H-,45,46,47,48,49,50)/p-1
InChIKeyWKUGAEAONMRIPC-UHFFFAOYSA-M
XLogP8.20
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.98
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-[2-[5-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate with MolForge

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Related Compounds

4-[2-[3-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 161465398
sodium 4-[2-[(2E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 169410069
4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 135673376
CID 166600377
CID 166600377
4-[(2Z)-2-[(2E,4E,6E)-7-[3-(7-carboxyheptyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 169149840
4-[(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 58122269
4-[(2E)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 91972104
4-[(2E)-2-[(2E,4E,6E,8E,10E,12E)-13-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]trideca-2,4,6,8,10,12-hexaenylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 171595501
4-[(2Z)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 59863358
sodium;4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;octadecan-1-amine
CID 131741003
4-[2-[7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 155891150
sodium 3-[2-[5-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]-3-[3-(4-hydroxybutoxy)phenyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate
CID 173078536

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate?
The IUPAC name of 4-[2-[5-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate (CID 59086716) is 4-[2-[5-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate.
What is the SMILES notation for 4-[2-[5-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate?
The canonical SMILES for 4-[2-[5-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate is CC(C=CC1=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c2C1(C)C)=CC=C1N(CCCCS(=O)(=O)[O-])c2ccc3ccccc3c2C1(C)C.
What is the InChIKey of 4-[2-[5-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate?
The InChIKey is WKUGAEAONMRIPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H48N2O6S2/c1-30(18-24-37-41(2,3)39-33-16-8-6-14-31(33)20-22-35(39)43(37)26-10-12-28-51(45,46)47)19-25-38-42(4,5)40-34-17-9-7-15-32(34)21-23-36(40)44(38)27-11-13-29-52(48,49)50/h6-9,14-25H,10-13,26-29H2,1-5H3,(H-,45,46,47,48,49,50)/p-1.
What are the key properties of 4-[2-[5-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate?
4-[2-[5-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate has a molecular weight of 739.98 g/mol, XLogP of 8.20, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate is sourced from PubChem (CID 59086716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).