[2-[4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide

C36H38N4O2 — CID 174055714

IUPAC[2-[4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide
SMILESCCCC[N+]1=C(C=C2C(=O)C(C=C3N(CC)c4ccc(OC)cc4C3(C)C)=C2C(=C=[N-])C#N)C(C)(C)c2ccccc21
InChIInChI=1S/C36H38N4O2/c1-8-10-17-40-29-14-12-11-13-27(29)35(3,4)32(40)20-26-33(23(21-37)22-38)25(34(26)41)19-31-36(5,6)28-18-24(42-7)15-16-30(28)39(31)9-2/h11-16,18-20H,8-10,17H2,1-7H3
InChIKeyKNRUYELUUSPEQW-UHFFFAOYSA-N
MW558.73 g/mol
LogP7.07
Rot. Bonds8

About [2-[4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide

[2-[4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide (PubChem CID 174055714) has the molecular formula C36H38N4O2 and a molecular weight of 558.73 g/mol. Its IUPAC name is [2-[4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide.

Molecular Properties

Compound Name[2-[4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide
PubChem CID174055714
Molecular FormulaC36H38N4O2
Molecular Weight558.73 g/mol
Exact Mass558.30
IUPAC Name[2-[4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide
SMILESCCCC[N+]1=C(C=C2C(=O)C(C=C3N(CC)c4ccc(OC)cc4C3(C)C)=C2C(=C=[N-])C#N)C(C)(C)c2ccccc21
InChIInChI=1S/C36H38N4O2/c1-8-10-17-40-29-14-12-11-13-27(29)35(3,4)32(40)20-26-33(23(21-37)22-38)25(34(26)41)19-31-36(5,6)28-18-24(42-7)15-16-30(28)39(31)9-2/h11-16,18-20H,8-10,17H2,1-7H3
InChIKeyKNRUYELUUSPEQW-UHFFFAOYSA-N
XLogP7.07
TPSA78.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.73
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 123555043
[2-[(4E)-2-[(E)-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]-2-cyanoethenylidene]azanide
CID 59707509
(4E)-4-[[1-butyl-5-[(Z)-2-carboxy-2-cyanoethenyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 177499713
(4Z)-2-[(2E)-1-butyl-2-[[(3E)-3-[[1-butyl-5-[(3Z)-3-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-5-yl]-4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 177392053
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-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 14954117
1-butyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-nitroindol-1-ium
CID 72606771
2-[[3-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid
CID 76666854
(4Z)-4-[(1-hex-5-ynyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-hex-5-ynyl-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 58325770
(E)-2-cyano-3-[5-[2-[(Z)-[3-[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-yl]thiophen-2-yl]prop-2-enoic acid
CID 139261532
2-[(5-butyl-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;2-[(5-tert-butyl-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-[(5-chloro-1-decyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxo-2-[(3,3,5-trimethyl-1-octylindol-2-ylidene)methyl]cyclobuten-1-olate;4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 158880843
[2-[(4E)-4-[[1-[4-[3-[[4,7-bis(5-ethyl-4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]propanoylamino]butyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide
CID 169075387

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide?
The IUPAC name of [2-[4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide (CID 174055714) is [2-[4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide.
What is the SMILES notation for [2-[4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide?
The canonical SMILES for [2-[4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide is CCCC[N+]1=C(C=C2C(=O)C(C=C3N(CC)c4ccc(OC)cc4C3(C)C)=C2C(=C=[N-])C#N)C(C)(C)c2ccccc21.
What is the InChIKey of [2-[4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide?
The InChIKey is KNRUYELUUSPEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O2/c1-8-10-17-40-29-14-12-11-13-27(29)35(3,4)32(40)20-26-33(23(21-37)22-38)25(34(26)41)19-31-36(5,6)28-18-24(42-7)15-16-30(28)39(31)9-2/h11-16,18-20H,8-10,17H2,1-7H3.
What are the key properties of [2-[4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide?
[2-[4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide has a molecular weight of 558.73 g/mol, XLogP of 7.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide is sourced from PubChem (CID 174055714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).