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

C39H40N4O5 — CID 102203411

IUPAC[2-[4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide
SMILESCCCCN1C(=CC2=C(C(=C=[N-])C#N)C(=CC3=[N+](CCCC)c4ccc(C(=O)O)cc4C3(C)C)C2=O)C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C39H40N4O5/c1-7-9-15-42-30-13-11-23(36(45)46)17-28(30)38(3,4)32(42)19-26-34(25(21-40)22-41)27(35(26)44)20-33-39(5,6)29-18-24(37(47)48)12-14-31(29)43(33)16-10-8-2/h11-14,17-20H,7-10,15-16H2,1-6H3,(H,45,46)(H,47,48)
InChIKeyAXKXXDOEKGIHFT-UHFFFAOYSA-N
MW644.77 g/mol
LogP7.24
Rot. Bonds11

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

[2-[4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide (PubChem CID 102203411) has the molecular formula C39H40N4O5 and a molecular weight of 644.77 g/mol. Its IUPAC name is [2-[4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide.

Molecular Properties

Compound Name[2-[4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide
PubChem CID102203411
Molecular FormulaC39H40N4O5
Molecular Weight644.77 g/mol
Exact Mass644.30
IUPAC Name[2-[4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide
SMILESCCCCN1C(=CC2=C(C(=C=[N-])C#N)C(=CC3=[N+](CCCC)c4ccc(C(=O)O)cc4C3(C)C)C2=O)C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C39H40N4O5/c1-7-9-15-42-30-13-11-23(36(45)46)17-28(30)38(3,4)32(42)19-26-34(25(21-40)22-41)27(35(26)44)20-33-39(5,6)29-18-24(37(47)48)12-14-31(29)43(33)16-10-8-2/h11-14,17-20H,7-10,15-16H2,1-6H3,(H,45,46)(H,47,48)
InChIKeyAXKXXDOEKGIHFT-UHFFFAOYSA-N
XLogP7.24
TPSA144.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.77
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of [2-[4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide?
The IUPAC name of [2-[4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide (CID 102203411) is [2-[4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide.
What is the SMILES notation for [2-[4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide?
The canonical SMILES for [2-[4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide is CCCCN1C(=CC2=C(C(=C=[N-])C#N)C(=CC3=[N+](CCCC)c4ccc(C(=O)O)cc4C3(C)C)C2=O)C(C)(C)c2cc(C(=O)O)ccc21.
What is the InChIKey of [2-[4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide?
The InChIKey is AXKXXDOEKGIHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N4O5/c1-7-9-15-42-30-13-11-23(36(45)46)17-28(30)38(3,4)32(42)19-26-34(25(21-40)22-41)27(35(26)44)20-33-39(5,6)29-18-24(37(47)48)12-14-31(29)43(33)16-10-8-2/h11-14,17-20H,7-10,15-16H2,1-6H3,(H,45,46)(H,47,48).
What are the key properties of [2-[4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide?
[2-[4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide has a molecular weight of 644.77 g/mol, XLogP of 7.24, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide is sourced from PubChem (CID 102203411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).