1,3,3-trimethyl-2-[5-methyl-7-(1,3,3-trimethyl-2H-indol-2-yl)hepta-1,3,5-trienyl]indol-1-ium

C30H37N2+ — CID 171372805

IUPAC1,3,3-trimethyl-2-[5-methyl-7-(1,3,3-trimethyl-2H-indol-2-yl)hepta-1,3,5-trienyl]indol-1-ium
SMILESCC(C=CC=CC1=[N+](C)c2ccccc2C1(C)C)=CCC1N(C)c2ccccc2C1(C)C
InChIInChI=1S/C30H37N2/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/h8-20,28H,21H2,1-7H3/q+1
InChIKeyARLGELTYPAVXLW-UHFFFAOYSA-N
MW425.64 g/mol
LogP6.94
Rot. Bonds5

About 1,3,3-trimethyl-2-[5-methyl-7-(1,3,3-trimethyl-2H-indol-2-yl)hepta-1,3,5-trienyl]indol-1-ium

1,3,3-trimethyl-2-[5-methyl-7-(1,3,3-trimethyl-2H-indol-2-yl)hepta-1,3,5-trienyl]indol-1-ium (PubChem CID 171372805) has the molecular formula C30H37N2+ and a molecular weight of 425.64 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[5-methyl-7-(1,3,3-trimethyl-2H-indol-2-yl)hepta-1,3,5-trienyl]indol-1-ium.

Molecular Properties

Compound Name1,3,3-trimethyl-2-[5-methyl-7-(1,3,3-trimethyl-2H-indol-2-yl)hepta-1,3,5-trienyl]indol-1-ium
PubChem CID171372805
Molecular FormulaC30H37N2+
Molecular Weight425.64 g/mol
Exact Mass425.30
IUPAC Name1,3,3-trimethyl-2-[5-methyl-7-(1,3,3-trimethyl-2H-indol-2-yl)hepta-1,3,5-trienyl]indol-1-ium
SMILESCC(C=CC=CC1=[N+](C)c2ccccc2C1(C)C)=CCC1N(C)c2ccccc2C1(C)C
InChIInChI=1S/C30H37N2/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/h8-20,28H,21H2,1-7H3/q+1
InChIKeyARLGELTYPAVXLW-UHFFFAOYSA-N
XLogP6.94
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.64
LogP ≤ 56.94
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'}

Analyze 1,3,3-trimethyl-2-[5-methyl-7-(1,3,3-trimethyl-2H-indol-2-yl)hepta-1,3,5-trienyl]indol-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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
N-(3-azidopropyl)-6-[3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienyl]-2H-indol-1-yl]hexanamide
CID 171322920
methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide
CID 160920219
(2Z)-1,3,3-trimethyl-2-[(2E,4Z)-2-phenyl-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole perchlorate
CID 123134820
4-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-methylbutan-1-amine
CID 138706340
2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]phenol
CID 6012065
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
1,3,3-trimethyl-2-[(E)-3-methylbut-1-enyl]indol-1-ium
CID 147182916
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
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

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[5-methyl-7-(1,3,3-trimethyl-2H-indol-2-yl)hepta-1,3,5-trienyl]indol-1-ium?
The IUPAC name of 1,3,3-trimethyl-2-[5-methyl-7-(1,3,3-trimethyl-2H-indol-2-yl)hepta-1,3,5-trienyl]indol-1-ium (CID 171372805) is 1,3,3-trimethyl-2-[5-methyl-7-(1,3,3-trimethyl-2H-indol-2-yl)hepta-1,3,5-trienyl]indol-1-ium.
What is the SMILES notation for 1,3,3-trimethyl-2-[5-methyl-7-(1,3,3-trimethyl-2H-indol-2-yl)hepta-1,3,5-trienyl]indol-1-ium?
The canonical SMILES for 1,3,3-trimethyl-2-[5-methyl-7-(1,3,3-trimethyl-2H-indol-2-yl)hepta-1,3,5-trienyl]indol-1-ium is CC(C=CC=CC1=[N+](C)c2ccccc2C1(C)C)=CCC1N(C)c2ccccc2C1(C)C.
What is the InChIKey of 1,3,3-trimethyl-2-[5-methyl-7-(1,3,3-trimethyl-2H-indol-2-yl)hepta-1,3,5-trienyl]indol-1-ium?
The InChIKey is ARLGELTYPAVXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N2/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/h8-20,28H,21H2,1-7H3/q+1.
What are the key properties of 1,3,3-trimethyl-2-[5-methyl-7-(1,3,3-trimethyl-2H-indol-2-yl)hepta-1,3,5-trienyl]indol-1-ium?
1,3,3-trimethyl-2-[5-methyl-7-(1,3,3-trimethyl-2H-indol-2-yl)hepta-1,3,5-trienyl]indol-1-ium has a molecular weight of 425.64 g/mol, XLogP of 6.94, 5 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-[5-methyl-7-(1,3,3-trimethyl-2H-indol-2-yl)hepta-1,3,5-trienyl]indol-1-ium is sourced from PubChem (CID 171372805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).