(4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-iodo-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate

C43H55IN2O4 — CID 139261525

IUPAC(4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-iodo-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCCCCCCCCN1/C(=C/C2=C([O-])/C(=C/C3=[N+](CCCCCCCC)c4ccc(C(=O)O)cc4C3(C)C)C2=O)C(C)(C)c2cc(I)ccc21
InChIInChI=1S/C43H55IN2O4/c1-7-9-11-13-15-17-23-45-35-21-19-29(41(49)50)25-33(35)42(3,4)37(45)27-31-39(47)32(40(31)48)28-38-43(5,6)34-26-30(44)20-22-36(34)46(38)24-18-16-14-12-10-8-2/h19-22,25-28H,7-18,23-24H2,1-6H3,(H-,47,48,49,50)
InChIKeyULXKCYIJISREIT-UHFFFAOYSA-N
MW790.83 g/mol
LogP9.89
Rot. Bonds17

About (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-iodo-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate

(4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-iodo-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (PubChem CID 139261525) has the molecular formula C43H55IN2O4 and a molecular weight of 790.83 g/mol. Its IUPAC name is (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-iodo-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-iodo-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
PubChem CID139261525
Molecular FormulaC43H55IN2O4
Molecular Weight790.83 g/mol
Exact Mass790.32
IUPAC Name(4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-iodo-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCCCCCCCCN1/C(=C/C2=C([O-])/C(=C/C3=[N+](CCCCCCCC)c4ccc(C(=O)O)cc4C3(C)C)C2=O)C(C)(C)c2cc(I)ccc21
InChIInChI=1S/C43H55IN2O4/c1-7-9-11-13-15-17-23-45-35-21-19-29(41(49)50)25-33(35)42(3,4)37(45)27-31-39(47)32(40(31)48)28-38-43(5,6)34-26-30(44)20-22-36(34)46(38)24-18-16-14-12-10-8-2/h19-22,25-28H,7-18,23-24H2,1-6H3,(H-,47,48,49,50)
InChIKeyULXKCYIJISREIT-UHFFFAOYSA-N
XLogP9.89
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.83
LogP ≤ 59.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-iodo-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-iodo-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The IUPAC name of (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-iodo-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (CID 139261525) is (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-iodo-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-iodo-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The canonical SMILES for (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-iodo-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is CCCCCCCCN1/C(=C/C2=C([O-])/C(=C/C3=[N+](CCCCCCCC)c4ccc(C(=O)O)cc4C3(C)C)C2=O)C(C)(C)c2cc(I)ccc21.
What is the InChIKey of (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-iodo-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The InChIKey is ULXKCYIJISREIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55IN2O4/c1-7-9-11-13-15-17-23-45-35-21-19-29(41(49)50)25-33(35)42(3,4)37(45)27-31-39(47)32(40(31)48)28-38-43(5,6)34-26-30(44)20-22-36(34)46(38)24-18-16-14-12-10-8-2/h19-22,25-28H,7-18,23-24H2,1-6H3,(H-,47,48,49,50).
What are the key properties of (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-iodo-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
(4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-iodo-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate has a molecular weight of 790.83 g/mol, XLogP of 9.89, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-iodo-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 139261525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).