(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

C48H53N3O3S2 — CID 177411951

IUPAC(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
SMILESCCC[N+]1=C(/C=C2\C(=O)C(/C=C3/N(CCCNC(=O)CCCCC4CCSS4)c4ccc5ccccc5c4C3(C)C)=C2[O-])C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C48H53N3O3S2/c1-6-26-50-38-22-20-31-14-7-10-17-34(31)43(38)47(2,3)40(50)29-36-45(53)37(46(36)54)30-41-48(4,5)44-35-18-11-8-15-32(35)21-23-39(44)51(41)27-13-25-49-42(52)19-12-9-16-33-24-28-55-56-33/h7-8,10-11,14-15,17-18,20-23,29-30,33H,6,9,12-13,16,19,24-28H2,1-5H3,(H-,49,52,53,54)
InChIKeyQPVJPWNEXFJEHU-UHFFFAOYSA-N
MW784.10 g/mol
LogP9.80
Rot. Bonds13

About (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

(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 (PubChem CID 177411951) has the molecular formula C48H53N3O3S2 and a molecular weight of 784.10 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177411951
Molecular FormulaC48H53N3O3S2
Molecular Weight784.10 g/mol
Exact Mass783.35
IUPAC Name(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
SMILESCCC[N+]1=C(/C=C2\C(=O)C(/C=C3/N(CCCNC(=O)CCCCC4CCSS4)c4ccc5ccccc5c4C3(C)C)=C2[O-])C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C48H53N3O3S2/c1-6-26-50-38-22-20-31-14-7-10-17-34(31)43(38)47(2,3)40(50)29-36-45(53)37(46(36)54)30-41-48(4,5)44-35-18-11-8-15-32(35)21-23-39(44)51(41)27-13-25-49-42(52)19-12-9-16-33-24-28-55-56-33/h7-8,10-11,14-15,17-18,20-23,29-30,33H,6,9,12-13,16,19,24-28H2,1-5H3,(H-,49,52,53,54)
InChIKeyQPVJPWNEXFJEHU-UHFFFAOYSA-N
XLogP9.80
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.10
LogP ≤ 59.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 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-[[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
4-[2-[7-[1,1-dimethyl-3-[6-(octylamino)-6-oxohexyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 157246099
4-[(Z)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-2-[(E)-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 101137199
(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
3-[2-[[3-[[2-[[3-[[3-(2-carboxylatoethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-1,5-diethyl-3,3,7,7-tetramethylpyrrolo[2,3-f]indol-1-ium-6-ylidene]methyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoate
CID 59968803
N-(3-azidopropyl)-6-[1,1-dimethyl-2-[7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanamide chloride
CID 146156055
4-[[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate;methane
CID 157485605
(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
11-[(2Z)-2-[(E)-3-[3-(10-carboxydecyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]undecanoic acid
CID 53259770
10-[2-[(E,3Z)-3-[3-(8-carboxyoctyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]decanoic acid
CID 54674346
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[N+]1=C(/C=C2\C(=O)C(/C=C3/N(CCCNC(=O)CCCCC4CCSS4)c4ccc5ccccc5c4C3(C)C)=C2[O-])C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of (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?
The InChIKey is QPVJPWNEXFJEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53N3O3S2/c1-6-26-50-38-22-20-31-14-7-10-17-34(31)43(38)47(2,3)40(50)29-36-45(53)37(46(36)54)30-41-48(4,5)44-35-18-11-8-15-32(35)21-23-39(44)51(41)27-13-25-49-42(52)19-12-9-16-33-24-28-55-56-33/h7-8,10-11,14-15,17-18,20-23,29-30,33H,6,9,12-13,16,19,24-28H2,1-5H3,(H-,49,52,53,54).
What are the key properties of (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?
(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 has a molecular weight of 784.10 g/mol, XLogP of 9.80, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177411951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).