3-ethyl-2-[3-(1-ethyl-3,5-dimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium

C34H39N2+ — CID 72531139

IUPAC3-ethyl-2-[3-(1-ethyl-3,5-dimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium
SMILESC=CCC1(C)C(=CC=CC2=[N+](CC)c3ccc4ccccc4c3C2(C)C)N(CC)c2ccc(C)cc21
InChIInChI=1S/C34H39N2/c1-8-22-34(7)27-23-24(4)18-20-28(27)35(9-2)31(34)17-13-16-30-33(5,6)32-26-15-12-11-14-25(26)19-21-29(32)36(30)10-3/h8,11-21,23H,1,9-10,22H2,2-7H3/q+1
InChIKeyIETCNXZZPILRFN-UHFFFAOYSA-N
MW475.70 g/mol
LogP8.36
Rot. Bonds6

About 3-ethyl-2-[3-(1-ethyl-3,5-dimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium

3-ethyl-2-[3-(1-ethyl-3,5-dimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium (PubChem CID 72531139) has the molecular formula C34H39N2+ and a molecular weight of 475.70 g/mol. Its IUPAC name is 3-ethyl-2-[3-(1-ethyl-3,5-dimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium.

Molecular Properties

Compound Name3-ethyl-2-[3-(1-ethyl-3,5-dimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium
PubChem CID72531139
Molecular FormulaC34H39N2+
Molecular Weight475.70 g/mol
Exact Mass475.31
IUPAC Name3-ethyl-2-[3-(1-ethyl-3,5-dimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium
SMILESC=CCC1(C)C(=CC=CC2=[N+](CC)c3ccc4ccccc4c3C2(C)C)N(CC)c2ccc(C)cc21
InChIInChI=1S/C34H39N2/c1-8-22-34(7)27-23-24(4)18-20-28(27)35(9-2)31(34)17-13-16-30-33(5,6)32-26-15-12-11-14-25(26)19-21-29(32)36(30)10-3/h8,11-21,23H,1,9-10,22H2,2-7H3/q+1
InChIKeyIETCNXZZPILRFN-UHFFFAOYSA-N
XLogP8.36
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.70
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(5-chloro-3-methyl-3-prop-2-enyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium
CID 72531113
1,1-dibenzyl-3-methyl-2-[3-(1,3,5-trimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium
CID 91506104
3-butyl-1,1-dimethyl-2-[(E,3Z)-3-(3,3,5-trimethyl-1-octylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium
CID 59898916
2-[(E,3Z)-3-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium
CID 20659161
1-benzyl-1,3-dimethyl-2-[3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 91230901
2-[3-(5-methoxy-3,3-dimethyl-1-prop-2-enylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-prop-2-enylbenzo[e]indol-3-ium
CID 54340368
4-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid
CID 59086639
3-[2-[3-[3-(3-cyclopentylpropyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid
CID 72526393
1-benzyl-2-[(E,3E)-3-(3,3-dibenzyl-1,5-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium
CID 89142585
2-[3-[1-butyl-3-[[4-[[1-butyl-3-methyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-3-methylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium diiodide
CID 161148865
(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
1-ethyl-2-[3-(1-ethyl-5-hydroxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-5-ol
CID 73299972

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[3-(1-ethyl-3,5-dimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium?
The IUPAC name of 3-ethyl-2-[3-(1-ethyl-3,5-dimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium (CID 72531139) is 3-ethyl-2-[3-(1-ethyl-3,5-dimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium.
What is the SMILES notation for 3-ethyl-2-[3-(1-ethyl-3,5-dimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium?
The canonical SMILES for 3-ethyl-2-[3-(1-ethyl-3,5-dimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium is C=CCC1(C)C(=CC=CC2=[N+](CC)c3ccc4ccccc4c3C2(C)C)N(CC)c2ccc(C)cc21.
What is the InChIKey of 3-ethyl-2-[3-(1-ethyl-3,5-dimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium?
The InChIKey is IETCNXZZPILRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N2/c1-8-22-34(7)27-23-24(4)18-20-28(27)35(9-2)31(34)17-13-16-30-33(5,6)32-26-15-12-11-14-25(26)19-21-29(32)36(30)10-3/h8,11-21,23H,1,9-10,22H2,2-7H3/q+1.
What are the key properties of 3-ethyl-2-[3-(1-ethyl-3,5-dimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium?
3-ethyl-2-[3-(1-ethyl-3,5-dimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium has a molecular weight of 475.70 g/mol, XLogP of 8.36, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[3-(1-ethyl-3,5-dimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium is sourced from PubChem (CID 72531139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).