(4Z)-3-[bis(pyridin-2-ylmethyl)amino]-4-[(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-hexyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one iodide

C58H64IN5O — CID 166634797

IUPAC(4Z)-3-[bis(pyridin-2-ylmethyl)amino]-4-[(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-hexyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one iodide
SMILESCCCCCCN1/C(=C/C2=C(N(Cc3ccccn3)Cc3ccccn3)/C(=C/C3=[N+](CCCCCC)c4ccc5ccccc5c4C3(C)C)C2=O)C(C)(C)c2c1ccc1ccccc21.[I-]
InChIInChI=1S/C58H64N5O.HI/c1-7-9-11-21-35-62-49-31-29-41-23-13-15-27-45(41)53(49)57(3,4)51(62)37-47-55(61(39-43-25-17-19-33-59-43)40-44-26-18-20-34-60-44)48(56(47)64)38-52-58(5,6)54-46-28-16-14-24-42(46)30-32-50(54)63(52)36-22-12-10-8-2;/h13-20,23-34,37-38H,7-12,21-22,35-36,39-40H2,1-6H3;1H/q+1;/p-1
InChIKeyODJPUDNLHZSZDB-UHFFFAOYSA-M
MW974.09 g/mol
LogP10.47
Rot. Bonds17

About (4Z)-3-[bis(pyridin-2-ylmethyl)amino]-4-[(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-hexyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one iodide

(4Z)-3-[bis(pyridin-2-ylmethyl)amino]-4-[(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-hexyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one iodide (PubChem CID 166634797) has the molecular formula C58H64IN5O and a molecular weight of 974.09 g/mol. Its IUPAC name is (4Z)-3-[bis(pyridin-2-ylmethyl)amino]-4-[(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-hexyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one iodide.

Molecular Properties

Compound Name(4Z)-3-[bis(pyridin-2-ylmethyl)amino]-4-[(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-hexyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one iodide
PubChem CID166634797
Molecular FormulaC58H64IN5O
Molecular Weight974.09 g/mol
Exact Mass973.42
IUPAC Name(4Z)-3-[bis(pyridin-2-ylmethyl)amino]-4-[(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-hexyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one iodide
SMILESCCCCCCN1/C(=C/C2=C(N(Cc3ccccn3)Cc3ccccn3)/C(=C/C3=[N+](CCCCCC)c4ccc5ccccc5c4C3(C)C)C2=O)C(C)(C)c2c1ccc1ccccc21.[I-]
InChIInChI=1S/C58H64N5O.HI/c1-7-9-11-21-35-62-49-31-29-41-23-13-15-27-45(41)53(49)57(3,4)51(62)37-47-55(61(39-43-25-17-19-33-59-43)40-44-26-18-20-34-60-44)48(56(47)64)38-52-58(5,6)54-46-28-16-14-24-42(46)30-32-50(54)63(52)36-22-12-10-8-2;/h13-20,23-34,37-38H,7-12,21-22,35-36,39-40H2,1-6H3;1H/q+1;/p-1
InChIKeyODJPUDNLHZSZDB-UHFFFAOYSA-M
XLogP10.47
TPSA52.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.09
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-3-[bis(pyridin-2-ylmethyl)amino]-4-[(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-hexyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one iodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z)-3-[bis(pyridin-2-ylmethyl)amino]-4-[(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-hexyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one iodide?
The IUPAC name of (4Z)-3-[bis(pyridin-2-ylmethyl)amino]-4-[(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-hexyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one iodide (CID 166634797) is (4Z)-3-[bis(pyridin-2-ylmethyl)amino]-4-[(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-hexyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one iodide.
What is the SMILES notation for (4Z)-3-[bis(pyridin-2-ylmethyl)amino]-4-[(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-hexyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one iodide?
The canonical SMILES for (4Z)-3-[bis(pyridin-2-ylmethyl)amino]-4-[(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-hexyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one iodide is CCCCCCN1/C(=C/C2=C(N(Cc3ccccn3)Cc3ccccn3)/C(=C/C3=[N+](CCCCCC)c4ccc5ccccc5c4C3(C)C)C2=O)C(C)(C)c2c1ccc1ccccc21.[I-].
What is the InChIKey of (4Z)-3-[bis(pyridin-2-ylmethyl)amino]-4-[(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-hexyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one iodide?
The InChIKey is ODJPUDNLHZSZDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C58H64N5O.HI/c1-7-9-11-21-35-62-49-31-29-41-23-13-15-27-45(41)53(49)57(3,4)51(62)37-47-55(61(39-43-25-17-19-33-59-43)40-44-26-18-20-34-60-44)48(56(47)64)38-52-58(5,6)54-46-28-16-14-24-42(46)30-32-50(54)63(52)36-22-12-10-8-2;/h13-20,23-34,37-38H,7-12,21-22,35-36,39-40H2,1-6H3;1H/q+1;/p-1.
What are the key properties of (4Z)-3-[bis(pyridin-2-ylmethyl)amino]-4-[(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-hexyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one iodide?
(4Z)-3-[bis(pyridin-2-ylmethyl)amino]-4-[(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-hexyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one iodide has a molecular weight of 974.09 g/mol, XLogP of 10.47, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-[bis(pyridin-2-ylmethyl)amino]-4-[(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-hexyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one iodide is sourced from PubChem (CID 166634797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).