(2E)-1-dodecyl-2-[(E)-3-(1-dodecyl-3H-indol-1-ium-2-yl)prop-2-enylidene]-3H-indole

C43H65N2+ — CID 177443150

IUPAC(2E)-1-dodecyl-2-[(E)-3-(1-dodecyl-3H-indol-1-ium-2-yl)prop-2-enylidene]-3H-indole
SMILESCCCCCCCCCCCCN1/C(=C/C=C/C2=[N+](CCCCCCCCCCCC)c3ccccc3C2)Cc2ccccc21
InChIInChI=1S/C43H65N2/c1-3-5-7-9-11-13-15-17-19-25-34-44-40(36-38-28-21-23-32-42(38)44)30-27-31-41-37-39-29-22-24-33-43(39)45(41)35-26-20-18-16-14-12-10-8-6-4-2/h21-24,27-33H,3-20,25-26,34-37H2,1-2H3/q+1
InChIKeyJGAIROHXOZFARH-UHFFFAOYSA-N
MW610.01 g/mol
LogP12.67
Rot. Bonds24

About (2E)-1-dodecyl-2-[(E)-3-(1-dodecyl-3H-indol-1-ium-2-yl)prop-2-enylidene]-3H-indole

(2E)-1-dodecyl-2-[(E)-3-(1-dodecyl-3H-indol-1-ium-2-yl)prop-2-enylidene]-3H-indole (PubChem CID 177443150) has the molecular formula C43H65N2+ and a molecular weight of 610.01 g/mol. Its IUPAC name is (2E)-1-dodecyl-2-[(E)-3-(1-dodecyl-3H-indol-1-ium-2-yl)prop-2-enylidene]-3H-indole.

Molecular Properties

Compound Name(2E)-1-dodecyl-2-[(E)-3-(1-dodecyl-3H-indol-1-ium-2-yl)prop-2-enylidene]-3H-indole
PubChem CID177443150
Molecular FormulaC43H65N2+
Molecular Weight610.01 g/mol
Exact Mass609.51
IUPAC Name(2E)-1-dodecyl-2-[(E)-3-(1-dodecyl-3H-indol-1-ium-2-yl)prop-2-enylidene]-3H-indole
SMILESCCCCCCCCCCCCN1/C(=C/C=C/C2=[N+](CCCCCCCCCCCC)c3ccccc3C2)Cc2ccccc21
InChIInChI=1S/C43H65N2/c1-3-5-7-9-11-13-15-17-19-25-34-44-40(36-38-28-21-23-32-42(38)44)30-27-31-41-37-39-29-22-24-33-43(39)45(41)35-26-20-18-16-14-12-10-8-6-4-2/h21-24,27-33H,3-20,25-26,34-37H2,1-2H3/q+1
InChIKeyJGAIROHXOZFARH-UHFFFAOYSA-N
XLogP12.67
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.01
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-dodecyl-2-[(E)-3-(1-dodecyl-3H-indol-1-ium-2-yl)prop-2-enylidene]-3H-indole?
The IUPAC name of (2E)-1-dodecyl-2-[(E)-3-(1-dodecyl-3H-indol-1-ium-2-yl)prop-2-enylidene]-3H-indole (CID 177443150) is (2E)-1-dodecyl-2-[(E)-3-(1-dodecyl-3H-indol-1-ium-2-yl)prop-2-enylidene]-3H-indole.
What is the SMILES notation for (2E)-1-dodecyl-2-[(E)-3-(1-dodecyl-3H-indol-1-ium-2-yl)prop-2-enylidene]-3H-indole?
The canonical SMILES for (2E)-1-dodecyl-2-[(E)-3-(1-dodecyl-3H-indol-1-ium-2-yl)prop-2-enylidene]-3H-indole is CCCCCCCCCCCCN1/C(=C/C=C/C2=[N+](CCCCCCCCCCCC)c3ccccc3C2)Cc2ccccc21.
What is the InChIKey of (2E)-1-dodecyl-2-[(E)-3-(1-dodecyl-3H-indol-1-ium-2-yl)prop-2-enylidene]-3H-indole?
The InChIKey is JGAIROHXOZFARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H65N2/c1-3-5-7-9-11-13-15-17-19-25-34-44-40(36-38-28-21-23-32-42(38)44)30-27-31-41-37-39-29-22-24-33-43(39)45(41)35-26-20-18-16-14-12-10-8-6-4-2/h21-24,27-33H,3-20,25-26,34-37H2,1-2H3/q+1.
What are the key properties of (2E)-1-dodecyl-2-[(E)-3-(1-dodecyl-3H-indol-1-ium-2-yl)prop-2-enylidene]-3H-indole?
(2E)-1-dodecyl-2-[(E)-3-(1-dodecyl-3H-indol-1-ium-2-yl)prop-2-enylidene]-3H-indole has a molecular weight of 610.01 g/mol, XLogP of 12.67, 24 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-dodecyl-2-[(E)-3-(1-dodecyl-3H-indol-1-ium-2-yl)prop-2-enylidene]-3H-indole is sourced from PubChem (CID 177443150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).