(2E)-5-chloro-2-[(E)-3-[5-chloro-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole

C41H43Cl2N2+ — CID 118731725

IUPAC(2E)-5-chloro-2-[(E)-3-[5-chloro-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole
SMILESCC1(C)C(/C=C/C=C2/N(CCCc3ccccc3)c3ccc(Cl)cc3C2(C)C)=[N+](CCCc2ccccc2)c2ccc(Cl)cc21
InChIInChI=1S/C41H43Cl2N2/c1-40(2)34-28-32(42)22-24-36(34)44(26-12-18-30-14-7-5-8-15-30)38(40)20-11-21-39-41(3,4)35-29-33(43)23-25-37(35)45(39)27-13-19-31-16-9-6-10-17-31/h5-11,14-17,20-25,28-29H,12-13,18-19,26-27H2,1-4H3/q+1
InChIKeySNASIPHDQMTNOG-UHFFFAOYSA-N
MW634.72 g/mol
LogP10.87
Rot. Bonds10

About (2E)-5-chloro-2-[(E)-3-[5-chloro-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole

(2E)-5-chloro-2-[(E)-3-[5-chloro-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole (PubChem CID 118731725) has the molecular formula C41H43Cl2N2+ and a molecular weight of 634.72 g/mol. Its IUPAC name is (2E)-5-chloro-2-[(E)-3-[5-chloro-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole.

Molecular Properties

Compound Name(2E)-5-chloro-2-[(E)-3-[5-chloro-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole
PubChem CID118731725
Molecular FormulaC41H43Cl2N2+
Molecular Weight634.72 g/mol
Exact Mass633.28
IUPAC Name(2E)-5-chloro-2-[(E)-3-[5-chloro-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole
SMILESCC1(C)C(/C=C/C=C2/N(CCCc3ccccc3)c3ccc(Cl)cc3C2(C)C)=[N+](CCCc2ccccc2)c2ccc(Cl)cc21
InChIInChI=1S/C41H43Cl2N2/c1-40(2)34-28-32(42)22-24-36(34)44(26-12-18-30-14-7-5-8-15-30)38(40)20-11-21-39-41(3,4)35-29-33(43)23-25-37(35)45(39)27-13-19-31-16-9-6-10-17-31/h5-11,14-17,20-25,28-29H,12-13,18-19,26-27H2,1-4H3/q+1
InChIKeySNASIPHDQMTNOG-UHFFFAOYSA-N
XLogP10.87
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.72
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole bromide
CID 66572090
(2E)-2-[(2E,4E,6E)-7-[5-bromo-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethyl-1-(3-phenylpropyl)indole
CID 122534553
(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole
CID 122534611
3-[(2E)-5-chloro-2-[(2E,4E)-5-[5-chloro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
CID 71461458
(2E)-5-chloro-2-[(E)-3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole iodide
CID 118731721
4-[5-chloro-2-[3-[5-chloro-3,3-dimethyl-1-(4-pyridin-1-ium-1-yloxysulfonylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 58705001
(2E)-1-(7,7-dimethyl-6-oxooctyl)-2-[(E)-3-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
CID 171470529
potassium 4-[(2E)-5-chloro-2-[(2E,4E,6E)-7-[5-chloro-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 156685332
(2E)-5-chloro-2-[(2E,4E,6E)-7-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole
CID 169309039
4-[5-chloro-2-[3-[5-chloro-1-[4-(ethylaminooxysulfonyl)butyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 58700655
(2E)-2-[(E)-3-[1-[3-(4-hydroxyphenyl)propyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid
CID 168782225
2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid
CID 102100705

Frequently Asked Questions

What is the IUPAC name of (2E)-5-chloro-2-[(E)-3-[5-chloro-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole?
The IUPAC name of (2E)-5-chloro-2-[(E)-3-[5-chloro-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole (CID 118731725) is (2E)-5-chloro-2-[(E)-3-[5-chloro-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole.
What is the SMILES notation for (2E)-5-chloro-2-[(E)-3-[5-chloro-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole?
The canonical SMILES for (2E)-5-chloro-2-[(E)-3-[5-chloro-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole is CC1(C)C(/C=C/C=C2/N(CCCc3ccccc3)c3ccc(Cl)cc3C2(C)C)=[N+](CCCc2ccccc2)c2ccc(Cl)cc21.
What is the InChIKey of (2E)-5-chloro-2-[(E)-3-[5-chloro-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole?
The InChIKey is SNASIPHDQMTNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43Cl2N2/c1-40(2)34-28-32(42)22-24-36(34)44(26-12-18-30-14-7-5-8-15-30)38(40)20-11-21-39-41(3,4)35-29-33(43)23-25-37(35)45(39)27-13-19-31-16-9-6-10-17-31/h5-11,14-17,20-25,28-29H,12-13,18-19,26-27H2,1-4H3/q+1.
What are the key properties of (2E)-5-chloro-2-[(E)-3-[5-chloro-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole?
(2E)-5-chloro-2-[(E)-3-[5-chloro-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole has a molecular weight of 634.72 g/mol, XLogP of 10.87, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-chloro-2-[(E)-3-[5-chloro-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole is sourced from PubChem (CID 118731725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).