(2E)-1-ethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole

C27H27N2+ — CID 135770654

IUPAC(2E)-1-ethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole
SMILESCCn1/c(=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)c2cccc3cccc1c32
InChIInChI=1S/C27H27N2/c1-5-29-22(20-13-8-11-19-12-9-17-24(29)26(19)20)16-10-18-25-27(2,3)21-14-6-7-15-23(21)28(25)4/h6-18H,5H2,1-4H3/q+1
InChIKeyXNVKYMNEDWYTMP-UHFFFAOYSA-N
MW379.53 g/mol
LogP5.58
Rot. Bonds3

About (2E)-1-ethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole

(2E)-1-ethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole (PubChem CID 135770654) has the molecular formula C27H27N2+ and a molecular weight of 379.53 g/mol. Its IUPAC name is (2E)-1-ethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole.

Molecular Properties

Compound Name(2E)-1-ethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole
PubChem CID135770654
Molecular FormulaC27H27N2+
Molecular Weight379.53 g/mol
Exact Mass379.22
IUPAC Name(2E)-1-ethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole
SMILESCCn1/c(=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)c2cccc3cccc1c32
InChIInChI=1S/C27H27N2/c1-5-29-22(20-13-8-11-19-12-9-17-24(29)26(19)20)16-10-18-25-27(2,3)21-14-6-7-15-23(21)28(25)4/h6-18H,5H2,1-4H3/q+1
InChIKeyXNVKYMNEDWYTMP-UHFFFAOYSA-N
XLogP5.58
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 55.58
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)-1-butyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]benzo[cd]indole
CID 177415230
(2Z)-3-butyl-1,1-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 20627246
bis(9-ethyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]carbazole);sulfate
CID 57354566
3-butyl-1,1-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,5-dimethylnaphthalene
CID 91016408
2-methyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-amine
CID 123305330
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
4-[2-(1-ethylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 101385222
(2Z)-2-(1-ethylbenzo[cd]indol-2-ylidene)-N-(4-methoxyphenyl)ethanimine
CID 59951291
2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium
CID 118403597
methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide
CID 160920219
(2E)-2-[(E)-3-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-1,3-dimethylbenzo[e]indole
CID 58747417
(2E)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-1,1-dimethyl-3H-benzo[e]indole
CID 90345740

Frequently Asked Questions

What is the IUPAC name of (2E)-1-ethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole?
The IUPAC name of (2E)-1-ethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole (CID 135770654) is (2E)-1-ethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole.
What is the SMILES notation for (2E)-1-ethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole?
The canonical SMILES for (2E)-1-ethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole is CCn1/c(=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)c2cccc3cccc1c32.
What is the InChIKey of (2E)-1-ethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole?
The InChIKey is XNVKYMNEDWYTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N2/c1-5-29-22(20-13-8-11-19-12-9-17-24(29)26(19)20)16-10-18-25-27(2,3)21-14-6-7-15-23(21)28(25)4/h6-18H,5H2,1-4H3/q+1.
What are the key properties of (2E)-1-ethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole?
(2E)-1-ethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole has a molecular weight of 379.53 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-ethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole is sourced from PubChem (CID 135770654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).