4-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(7-methyl-6-oxooctyl)benzo[f]indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1,2-dihydrobenzo[f]indol-1-ium-1-yl]butane-1-sulfonate

C48H58N2O4S — CID 176842334

IUPAC4-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(7-methyl-6-oxooctyl)benzo[f]indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1,2-dihydrobenzo[f]indol-1-ium-1-yl]butane-1-sulfonate
SMILESCC(C)C(=O)CCCCCN1/C(=C/C=C/C=C/C=C/C2[NH+](CCCCS(=O)(=O)[O-])c3cc4ccccc4cc3C2(C)C)C(C)(C)c2cc3ccccc3cc21
InChIInChI=1S/C48H58N2O4S/c1-35(2)44(51)25-11-10-18-28-49-42-33-38-23-16-14-21-36(38)31-40(42)47(3,4)45(49)26-12-8-7-9-13-27-46-48(5,6)41-32-37-22-15-17-24-39(37)34-43(41)50(46)29-19-20-30-55(52,53)54/h7-9,12-17,21-24,26-27,31-35,46H,10-11,18-20,25,28-30H2,1-6H3,(H,52,53,54)/b9-7+,12-8+,27-13+,45-26+
InChIKeyAMKLJCIBIRAWKF-HJMKSJNKSA-N
MW759.07 g/mol
LogP9.63
Rot. Bonds16

About 4-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(7-methyl-6-oxooctyl)benzo[f]indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1,2-dihydrobenzo[f]indol-1-ium-1-yl]butane-1-sulfonate

4-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(7-methyl-6-oxooctyl)benzo[f]indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1,2-dihydrobenzo[f]indol-1-ium-1-yl]butane-1-sulfonate (PubChem CID 176842334) has the molecular formula C48H58N2O4S and a molecular weight of 759.07 g/mol. Its IUPAC name is 4-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(7-methyl-6-oxooctyl)benzo[f]indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1,2-dihydrobenzo[f]indol-1-ium-1-yl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(7-methyl-6-oxooctyl)benzo[f]indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1,2-dihydrobenzo[f]indol-1-ium-1-yl]butane-1-sulfonate
PubChem CID176842334
Molecular FormulaC48H58N2O4S
Molecular Weight759.07 g/mol
Exact Mass758.41
IUPAC Name4-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(7-methyl-6-oxooctyl)benzo[f]indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1,2-dihydrobenzo[f]indol-1-ium-1-yl]butane-1-sulfonate
SMILESCC(C)C(=O)CCCCCN1/C(=C/C=C/C=C/C=C/C2[NH+](CCCCS(=O)(=O)[O-])c3cc4ccccc4cc3C2(C)C)C(C)(C)c2cc3ccccc3cc21
InChIInChI=1S/C48H58N2O4S/c1-35(2)44(51)25-11-10-18-28-49-42-33-38-23-16-14-21-36(38)31-40(42)47(3,4)45(49)26-12-8-7-9-13-27-46-48(5,6)41-32-37-22-15-17-24-39(37)34-43(41)50(46)29-19-20-30-55(52,53)54/h7-9,12-17,21-24,26-27,31-35,46H,10-11,18-20,25,28-30H2,1-6H3,(H,52,53,54)/b9-7+,12-8+,27-13+,45-26+
InChIKeyAMKLJCIBIRAWKF-HJMKSJNKSA-N
XLogP9.63
TPSA81.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.07
LogP ≤ 59.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(7-methyl-6-oxooctyl)benzo[f]indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1,2-dihydrobenzo[f]indol-1-ium-1-yl]butane-1-sulfonate with MolForge

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Related Compounds

2-[(E,3E)-3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]-1,2-dihydroindol-1-ium-5-sulfonate
CID 59902795
4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-1,2-dihydroindol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate
CID 58814663
(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(7-methyl-6-oxooctyl)indole-5-sulfonic acid
CID 170645685
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-[(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
9-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-2-methylnonan-3-one
CID 166713038
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
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
3-[(2E)-2-[(E)-3-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]prop-2-enylidene]-3,3-dimethyl-5-(N-methylanilino)indol-1-yl]propane-1-sulfonate
CID 177085651
3-[2-[(1E,3E,5E)-5-[3,3-dimethyl-1-[6-(7-methyloctylamino)-6-oxohexyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate
CID 176787345
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(7-methyl-6-oxooctyl)benzo[f]indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1,2-dihydrobenzo[f]indol-1-ium-1-yl]butane-1-sulfonate?
The IUPAC name of 4-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(7-methyl-6-oxooctyl)benzo[f]indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1,2-dihydrobenzo[f]indol-1-ium-1-yl]butane-1-sulfonate (CID 176842334) is 4-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(7-methyl-6-oxooctyl)benzo[f]indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1,2-dihydrobenzo[f]indol-1-ium-1-yl]butane-1-sulfonate.
What is the SMILES notation for 4-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(7-methyl-6-oxooctyl)benzo[f]indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1,2-dihydrobenzo[f]indol-1-ium-1-yl]butane-1-sulfonate?
The canonical SMILES for 4-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(7-methyl-6-oxooctyl)benzo[f]indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1,2-dihydrobenzo[f]indol-1-ium-1-yl]butane-1-sulfonate is CC(C)C(=O)CCCCCN1/C(=C/C=C/C=C/C=C/C2[NH+](CCCCS(=O)(=O)[O-])c3cc4ccccc4cc3C2(C)C)C(C)(C)c2cc3ccccc3cc21.
What is the InChIKey of 4-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(7-methyl-6-oxooctyl)benzo[f]indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1,2-dihydrobenzo[f]indol-1-ium-1-yl]butane-1-sulfonate?
The InChIKey is AMKLJCIBIRAWKF-HJMKSJNKSA-N. The full InChI is InChI=1S/C48H58N2O4S/c1-35(2)44(51)25-11-10-18-28-49-42-33-38-23-16-14-21-36(38)31-40(42)47(3,4)45(49)26-12-8-7-9-13-27-46-48(5,6)41-32-37-22-15-17-24-39(37)34-43(41)50(46)29-19-20-30-55(52,53)54/h7-9,12-17,21-24,26-27,31-35,46H,10-11,18-20,25,28-30H2,1-6H3,(H,52,53,54)/b9-7+,12-8+,27-13+,45-26+.
What are the key properties of 4-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(7-methyl-6-oxooctyl)benzo[f]indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1,2-dihydrobenzo[f]indol-1-ium-1-yl]butane-1-sulfonate?
4-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(7-methyl-6-oxooctyl)benzo[f]indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1,2-dihydrobenzo[f]indol-1-ium-1-yl]butane-1-sulfonate has a molecular weight of 759.07 g/mol, XLogP of 9.63, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(7-methyl-6-oxooctyl)benzo[f]indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1,2-dihydrobenzo[f]indol-1-ium-1-yl]butane-1-sulfonate is sourced from PubChem (CID 176842334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).