(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

C51H60N2O3 — CID 59687361

IUPAC(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
SMILESCCCCCCCCN1/C(=C\C2=C([O-])/C(=C/C3=[N+](CCCCCCCC)c4ccc5ccccc5c4C3(C)C)C(=O)C2=O)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C51H60N2O3/c1-7-9-11-13-15-21-31-52-41-29-27-35-23-17-19-25-37(35)45(41)50(3,4)43(52)33-39-47(54)40(49(56)48(39)55)34-44-51(5,6)46-38-26-20-18-24-36(38)28-30-42(46)53(44)32-22-16-14-12-10-8-2/h17-20,23-30,33-34H,7-16,21-22,31-32H2,1-6H3
InChIKeyPUJLNGIMNFLSFI-UHFFFAOYSA-N
MW749.05 g/mol
LogP11.46
Rot. Bonds16

About (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

(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 (PubChem CID 59687361) has the molecular formula C51H60N2O3 and a molecular weight of 749.05 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59687361
Molecular FormulaC51H60N2O3
Molecular Weight749.05 g/mol
Exact Mass748.46
IUPAC Name(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
SMILESCCCCCCCCN1/C(=C\C2=C([O-])/C(=C/C3=[N+](CCCCCCCC)c4ccc5ccccc5c4C3(C)C)C(=O)C2=O)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C51H60N2O3/c1-7-9-11-13-15-21-31-52-41-29-27-35-23-17-19-25-37(35)45(41)50(3,4)43(52)33-39-47(54)40(49(56)48(39)55)34-44-51(5,6)46-38-26-20-18-24-36(38)28-30-42(46)53(44)32-22-16-14-12-10-8-2/h17-20,23-30,33-34H,7-16,21-22,31-32H2,1-6H3
InChIKeyPUJLNGIMNFLSFI-UHFFFAOYSA-N
XLogP11.46
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.05
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetaldehyde;formaldehyde;(2Z)-3-hexyl-2-[(2E,4E,6E)-7-(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indole
CID 144810967
(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
2-[(5-bromo-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
CID 132938463
(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-[(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
(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-octylbenzo[e]indole
CID 11331980
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
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
(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
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCCN1/C(=C\C2=C([O-])/C(=C/C3=[N+](CCCCCCCC)c4ccc5ccccc5c4C3(C)C)C(=O)C2=O)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of (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?
The InChIKey is PUJLNGIMNFLSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60N2O3/c1-7-9-11-13-15-21-31-52-41-29-27-35-23-17-19-25-37(35)45(41)50(3,4)43(52)33-39-47(54)40(49(56)48(39)55)34-44-51(5,6)46-38-26-20-18-24-36(38)28-30-42(46)53(44)32-22-16-14-12-10-8-2/h17-20,23-30,33-34H,7-16,21-22,31-32H2,1-6H3.
What are the key properties of (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?
(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 has a molecular weight of 749.05 g/mol, XLogP of 11.46, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59687361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).