(2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-5-methyl-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole

C30H35N2+ — CID 58741766

IUPAC(2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-5-methyl-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole
SMILESCC(/C=C/C1=[N+](C)c2ccccc2C1(C)C)=C\C=C\C=C1\N(C)c2ccccc2C1(C)C
InChIInChI=1S/C30H35N2/c1-22(20-21-28-30(4,5)24-16-10-12-18-26(24)32(28)7)14-8-13-19-27-29(2,3)23-15-9-11-17-25(23)31(27)6/h8-21H,1-7H3/q+1
InChIKeyLCKYLSZOPQCXPW-UHFFFAOYSA-N
MW423.62 g/mol
LogP7.06
Rot. Bonds4

About (2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-5-methyl-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole

(2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-5-methyl-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole (PubChem CID 58741766) has the molecular formula C30H35N2+ and a molecular weight of 423.62 g/mol. Its IUPAC name is (2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-5-methyl-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole.

Molecular Properties

Compound Name(2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-5-methyl-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole
PubChem CID58741766
Molecular FormulaC30H35N2+
Molecular Weight423.62 g/mol
Exact Mass423.28
IUPAC Name(2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-5-methyl-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole
SMILESCC(/C=C/C1=[N+](C)c2ccccc2C1(C)C)=C\C=C\C=C1\N(C)c2ccccc2C1(C)C
InChIInChI=1S/C30H35N2/c1-22(20-21-28-30(4,5)24-16-10-12-18-26(24)32(28)7)14-8-13-19-27-29(2,3)23-15-9-11-17-25(23)31(27)6/h8-21H,1-7H3/q+1
InChIKeyLCKYLSZOPQCXPW-UHFFFAOYSA-N
XLogP7.06
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.62
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3,3-trimethyl-2-[7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole chloride
CID 73182634
methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide
CID 160920219
2-[3-fluoro-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole
CID 123315437
(2E,4E,6E,8Z)-4-methyl-8-(1,3,3-trimethylindol-2-ylidene)octa-2,4,6-trienal
CID 102091780
4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-en-1-ol
CID 57351960
(2E,4E,6Z)-2-methyl-6-(1,3,3-trimethylindol-2-ylidene)hexa-2,4-dienal
CID 102091783
methyl sulfate;(2Z)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole
CID 23633209
2-[3-[5,5-dimethyl-3-[4-(1,3,3-trimethylindol-1-ium-2-yl)but-3-en-2-ylidene]cyclohexen-1-yl]but-2-enylidene]-1,3,3-trimethylindole perchlorate
CID 71430739
[2-[(E,4Z)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoyl]phenyl] acetate
CID 45155773
2-[(2E)-1,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-3-yl]ethanol
CID 171393638
bis(4-methylphenyl)-bis(4-phenylphenyl)boranuide;(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole
CID 10010821
tert-butyl N-methyl-N-[1-(1,3,3-trimethylindol-1-ium-2-yl)-7-(1,3,3-trimethylindol-2-ylidene)hepta-1,3,5-trien-4-yl]carbamate
CID 72538738

Frequently Asked Questions

What is the IUPAC name of (2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-5-methyl-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole?
The IUPAC name of (2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-5-methyl-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole (CID 58741766) is (2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-5-methyl-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole.
What is the SMILES notation for (2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-5-methyl-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole?
The canonical SMILES for (2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-5-methyl-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole is CC(/C=C/C1=[N+](C)c2ccccc2C1(C)C)=C\C=C\C=C1\N(C)c2ccccc2C1(C)C.
What is the InChIKey of (2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-5-methyl-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole?
The InChIKey is LCKYLSZOPQCXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N2/c1-22(20-21-28-30(4,5)24-16-10-12-18-26(24)32(28)7)14-8-13-19-27-29(2,3)23-15-9-11-17-25(23)31(27)6/h8-21H,1-7H3/q+1.
What are the key properties of (2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-5-methyl-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole?
(2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-5-methyl-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole has a molecular weight of 423.62 g/mol, XLogP of 7.06, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-5-methyl-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole is sourced from PubChem (CID 58741766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).