N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]aniline chloride

C25H27ClN2 — CID 14496852

IUPACN,N-dimethyl-4-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]aniline chloride
SMILESCN(C)c1ccc(/C=C/C2=[N+](C)c3c(ccc4ccccc34)C2(C)C)cc1.[Cl-]
InChIInChI=1S/C25H27N2.ClH/c1-25(2)22-16-13-19-8-6-7-9-21(19)24(22)27(5)23(25)17-12-18-10-14-20(15-11-18)26(3)4;/h6-17H,1-5H3;1H/q+1;/p-1
InChIKeyJVMZENJDRUSHFW-UHFFFAOYSA-M
MW390.96 g/mol
LogP2.63
Rot. Bonds3

About N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]aniline chloride

N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]aniline chloride (PubChem CID 14496852) has the molecular formula C25H27ClN2 and a molecular weight of 390.96 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]aniline chloride.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]aniline chloride
PubChem CID14496852
Molecular FormulaC25H27ClN2
Molecular Weight390.96 g/mol
Exact Mass390.19
IUPAC NameN,N-dimethyl-4-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]aniline chloride
SMILESCN(C)c1ccc(/C=C/C2=[N+](C)c3c(ccc4ccccc34)C2(C)C)cc1.[Cl-]
InChIInChI=1S/C25H27N2.ClH/c1-25(2)22-16-13-19-8-6-7-9-21(19)24(22)27(5)23(25)17-12-18-10-14-20(15-11-18)26(3)4;/h6-17H,1-5H3;1H/q+1;/p-1
InChIKeyJVMZENJDRUSHFW-UHFFFAOYSA-M
XLogP2.63
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.96
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]aniline
CID 14496853
4-[2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3,3,5,7,7-hexamethylpyrrolo[2,3-f]indole-1,5-diium-6-yl]ethenyl]-N,N-dimethylaniline
CID 59022261
4-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 159329200
tris(N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);phosphate
CID 20839663
N-ethyl-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
CID 58381857
1,3,3-trimethyl-2-[7-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[g]indole
CID 2735054
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
4-[(E)-2-(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 153290921
1,3,3-trimethyl-2-[3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[g]indole
CID 59878167
4-[(1E,3E)-4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3,3,5,7,7-hexamethylpyrrolo[2,3-f]indole-1,5-diium-6-yl]buta-1,3-dienyl]-N,N-dimethylaniline
CID 25031108
N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;chloride;hydrochloride
CID 54602338

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]aniline chloride?
The IUPAC name of N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]aniline chloride (CID 14496852) is N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]aniline chloride.
What is the SMILES notation for N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]aniline chloride?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]aniline chloride is CN(C)c1ccc(/C=C/C2=[N+](C)c3c(ccc4ccccc34)C2(C)C)cc1.[Cl-].
What is the InChIKey of N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]aniline chloride?
The InChIKey is JVMZENJDRUSHFW-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H27N2.ClH/c1-25(2)22-16-13-19-8-6-7-9-21(19)24(22)27(5)23(25)17-12-18-10-14-20(15-11-18)26(3)4;/h6-17H,1-5H3;1H/q+1;/p-1.
What are the key properties of N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]aniline chloride?
N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]aniline chloride has a molecular weight of 390.96 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]aniline chloride is sourced from PubChem (CID 14496852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).