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

C29H33ClN2 — CID 73182634

IUPAC1,3,3-trimethyl-2-[7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole chloride
SMILESCN1C(=CC=CC=CC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-]
InChIInChI=1S/C29H33N2.ClH/c1-28(2)22-16-12-14-18-24(22)30(5)26(28)20-10-8-7-9-11-21-27-29(3,4)23-17-13-15-19-25(23)31(27)6;/h7-21H,1-6H3;1H/q+1;/p-1
InChIKeyVEWIYEJEFRLJRG-UHFFFAOYSA-M
MW445.05 g/mol
LogP3.68
Rot. Bonds4

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

1,3,3-trimethyl-2-[7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole chloride (PubChem CID 73182634) has the molecular formula C29H33ClN2 and a molecular weight of 445.05 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole chloride.

Molecular Properties

Compound Name1,3,3-trimethyl-2-[7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole chloride
PubChem CID73182634
Molecular FormulaC29H33ClN2
Molecular Weight445.05 g/mol
Exact Mass444.23
IUPAC Name1,3,3-trimethyl-2-[7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole chloride
SMILESCN1C(=CC=CC=CC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-]
InChIInChI=1S/C29H33N2.ClH/c1-28(2)22-16-12-14-18-24(22)30(5)26(28)20-10-8-7-9-11-21-27-29(3,4)23-17-13-15-19-25(23)31(27)6;/h7-21H,1-6H3;1H/q+1;/p-1
InChIKeyVEWIYEJEFRLJRG-UHFFFAOYSA-M
XLogP3.68
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.05
LogP ≤ 53.68
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

methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide
CID 160920219
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
(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
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
1,3,3-trimethyl-2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]benzo[g]indol-1-ium
CID 74062066
1,3,3-trimethyl-2-[(1E,3E,5Z)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]benzo[g]indol-1-ium
CID 23550944
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
5-fluoro-2-[7-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1,3,3-trimethylindole
CID 56995978
2-[3-fluoro-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole
CID 123315437
2-[(E)-3-[5,5-dimethyl-3-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]prop-2-enylidene]-1,3,3-trimethylindole tetrafluoroborate
CID 73011046
6-[(2Z)-3,3-dimethyl-2-[(2E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoic acid
CID 118395433
6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-1-phosphanylhexan-1-one
CID 144904999

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole chloride?
The IUPAC name of 1,3,3-trimethyl-2-[7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole chloride (CID 73182634) is 1,3,3-trimethyl-2-[7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole chloride.
What is the SMILES notation for 1,3,3-trimethyl-2-[7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole chloride?
The canonical SMILES for 1,3,3-trimethyl-2-[7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole chloride is CN1C(=CC=CC=CC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-].
What is the InChIKey of 1,3,3-trimethyl-2-[7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole chloride?
The InChIKey is VEWIYEJEFRLJRG-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H33N2.ClH/c1-28(2)22-16-12-14-18-24(22)30(5)26(28)20-10-8-7-9-11-21-27-29(3,4)23-17-13-15-19-25(23)31(27)6;/h7-21H,1-6H3;1H/q+1;/p-1.
What are the key properties of 1,3,3-trimethyl-2-[7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole chloride?
1,3,3-trimethyl-2-[7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole chloride has a molecular weight of 445.05 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2-[7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole chloride is sourced from PubChem (CID 73182634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).