(2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole iodide

C29H25IN2 — CID 70686225

IUPAC(2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole iodide
SMILESCCn1/c(=C\C=C\C2=[N+](CC)c3cccc4cccc2c34)c2cccc3cccc1c32.[I-]
InChIInChI=1S/C29H25N2.HI/c1-3-30-24(22-14-5-10-20-12-7-18-26(30)28(20)22)16-9-17-25-23-15-6-11-21-13-8-19-27(29(21)23)31(25)4-2;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKeyXEVONBQEQBFIJT-UHFFFAOYSA-M
MW528.44 g/mol
LogP3.19
Rot. Bonds4

About (2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole iodide

(2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole iodide (PubChem CID 70686225) has the molecular formula C29H25IN2 and a molecular weight of 528.44 g/mol. Its IUPAC name is (2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole iodide.

Molecular Properties

Compound Name(2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole iodide
PubChem CID70686225
Molecular FormulaC29H25IN2
Molecular Weight528.44 g/mol
Exact Mass528.11
IUPAC Name(2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole iodide
SMILESCCn1/c(=C\C=C\C2=[N+](CC)c3cccc4cccc2c34)c2cccc3cccc1c32.[I-]
InChIInChI=1S/C29H25N2.HI/c1-3-30-24(22-14-5-10-20-12-7-18-26(30)28(20)22)16-9-17-25-23-15-6-11-21-13-8-19-27(29(21)23)31(25)4-2;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKeyXEVONBQEQBFIJT-UHFFFAOYSA-M
XLogP3.19
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.44
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole iodide?
The IUPAC name of (2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole iodide (CID 70686225) is (2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole iodide.
What is the SMILES notation for (2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole iodide?
The canonical SMILES for (2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole iodide is CCn1/c(=C\C=C\C2=[N+](CC)c3cccc4cccc2c34)c2cccc3cccc1c32.[I-].
What is the InChIKey of (2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole iodide?
The InChIKey is XEVONBQEQBFIJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H25N2.HI/c1-3-30-24(22-14-5-10-20-12-7-18-26(30)28(20)22)16-9-17-25-23-15-6-11-21-13-8-19-27(29(21)23)31(25)4-2;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole iodide?
(2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole iodide has a molecular weight of 528.44 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-ethyl-2-[(E)-3-(1-ethylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole iodide is sourced from PubChem (CID 70686225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).