(4Z)-2-[(E)-(3-butylsulfonyloxy-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-[(3-hexanoyloxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate

C44H46N2O7S — CID 177396565

IUPAC(4Z)-2-[(E)-(3-butylsulfonyloxy-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-[(3-hexanoyloxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
SMILESCCCCCC(=O)O[N+]1=C(/C=C2\C(=O)C(/C=C3/N(OS(=O)(=O)CCCC)c4ccc5ccccc5c4C3(C)C)=C2[O-])C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C44H46N2O7S/c1-7-9-11-20-38(47)52-45-34-23-21-28-16-12-14-18-30(28)39(34)43(3,4)36(45)26-32-41(48)33(42(32)49)27-37-44(5,6)40-31-19-15-13-17-29(31)22-24-35(40)46(37)53-54(50,51)25-10-8-2/h12-19,21-24,26-27H,7-11,20,25H2,1-6H3
InChIKeyKMIRQGQJDLIUJO-UHFFFAOYSA-N
MW746.93 g/mol
LogP8.27
Rot. Bonds12

About (4Z)-2-[(E)-(3-butylsulfonyloxy-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-[(3-hexanoyloxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate

(4Z)-2-[(E)-(3-butylsulfonyloxy-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-[(3-hexanoyloxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate (PubChem CID 177396565) has the molecular formula C44H46N2O7S and a molecular weight of 746.93 g/mol. Its IUPAC name is (4Z)-2-[(E)-(3-butylsulfonyloxy-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-[(3-hexanoyloxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4Z)-2-[(E)-(3-butylsulfonyloxy-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-[(3-hexanoyloxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
PubChem CID177396565
Molecular FormulaC44H46N2O7S
Molecular Weight746.93 g/mol
Exact Mass746.30
IUPAC Name(4Z)-2-[(E)-(3-butylsulfonyloxy-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-[(3-hexanoyloxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
SMILESCCCCCC(=O)O[N+]1=C(/C=C2\C(=O)C(/C=C3/N(OS(=O)(=O)CCCC)c4ccc5ccccc5c4C3(C)C)=C2[O-])C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C44H46N2O7S/c1-7-9-11-20-38(47)52-45-34-23-21-28-16-12-14-18-30(28)39(34)43(3,4)36(45)26-32-41(48)33(42(32)49)27-37-44(5,6)40-31-19-15-13-17-29(31)22-24-35(40)46(37)53-54(50,51)25-10-8-2/h12-19,21-24,26-27H,7-11,20,25H2,1-6H3
InChIKeyKMIRQGQJDLIUJO-UHFFFAOYSA-N
XLogP8.27
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.93
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4Z)-2-[(E)-(3-butylsulfonyloxy-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-[(3-hexanoyloxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate with MolForge

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Related Compounds

(5Z)-5-[(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(Z)-(1,1-dimethyl-3-octylbenzo[e]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate
CID 59687361
(4Z)-4-[(1,1-dimethyl-3-propylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propyl]-1,1-dimethylbenzo[e]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 177411951
(4E)-3-hydroxy-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(Z)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one
CID 46835018
(4,6-dimethoxy-1,3,5-triazin-2-yl) 6-[2-[7-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoate
CID 160731893
(4Z)-4-[[1-(6-butoxy-6-oxohexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[1-(6-butoxy-6-oxohexyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 163355291
4-hydroxy-5-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione
CID 54322839
(2,5-dioxopyrrolidin-1-yl) 6-[(2E)-1,1-dimethyl-2-[(Z)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate
CID 171028830
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
(4Z)-4-[[3-[3-(4-acetyl-3-carboxybenzoyl)oxypropyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]methylidene]-2-[(E)-[3-(3-methoxypropyl)-1,1-dimethylbenzo[e]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 140867908
(2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoate
CID 154703075
N,N-diethylethanamine;(2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoate;chloride
CID 170902031
2-[(4Z)-4-[(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-iodo-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methoxycyclobut-2-en-1-ylidene]propanedinitrile
CID 163732433

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-[(E)-(3-butylsulfonyloxy-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-[(3-hexanoyloxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate?
The IUPAC name of (4Z)-2-[(E)-(3-butylsulfonyloxy-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-[(3-hexanoyloxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate (CID 177396565) is (4Z)-2-[(E)-(3-butylsulfonyloxy-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-[(3-hexanoyloxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4Z)-2-[(E)-(3-butylsulfonyloxy-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-[(3-hexanoyloxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate?
The canonical SMILES for (4Z)-2-[(E)-(3-butylsulfonyloxy-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-[(3-hexanoyloxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate is CCCCCC(=O)O[N+]1=C(/C=C2\C(=O)C(/C=C3/N(OS(=O)(=O)CCCC)c4ccc5ccccc5c4C3(C)C)=C2[O-])C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of (4Z)-2-[(E)-(3-butylsulfonyloxy-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-[(3-hexanoyloxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate?
The InChIKey is KMIRQGQJDLIUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N2O7S/c1-7-9-11-20-38(47)52-45-34-23-21-28-16-12-14-18-30(28)39(34)43(3,4)36(45)26-32-41(48)33(42(32)49)27-37-44(5,6)40-31-19-15-13-17-29(31)22-24-35(40)46(37)53-54(50,51)25-10-8-2/h12-19,21-24,26-27H,7-11,20,25H2,1-6H3.
What are the key properties of (4Z)-2-[(E)-(3-butylsulfonyloxy-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-[(3-hexanoyloxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate?
(4Z)-2-[(E)-(3-butylsulfonyloxy-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-[(3-hexanoyloxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate has a molecular weight of 746.93 g/mol, XLogP of 8.27, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-[(E)-(3-butylsulfonyloxy-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-4-[(3-hexanoyloxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 177396565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).