N,N-dimethyl-4-[(E)-2-(13-methyl-7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-4-yl)ethenyl]aniline

C23H25N3+2 — CID 177455453

IUPACN,N-dimethyl-4-[(E)-2-(13-methyl-7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-4-yl)ethenyl]aniline
SMILESCc1cc[n+]2c(c1)-c1cc(/C=C/c3ccc(N(C)C)cc3)cc[n+]1CC2
InChIInChI=1S/C23H25N3/c1-18-10-12-25-14-15-26-13-11-20(17-23(26)22(25)16-18)5-4-19-6-8-21(9-7-19)24(2)3/h4-13,16-17H,14-15H2,1-3H3/q+2
InChIKeyVEPLKHDXZVRBHS-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.49
Rot. Bonds3

About N,N-dimethyl-4-[(E)-2-(13-methyl-7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-4-yl)ethenyl]aniline

N,N-dimethyl-4-[(E)-2-(13-methyl-7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-4-yl)ethenyl]aniline (PubChem CID 177455453) has the molecular formula C23H25N3+2 and a molecular weight of 343.47 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-(13-methyl-7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-4-yl)ethenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-(13-methyl-7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-4-yl)ethenyl]aniline
PubChem CID177455453
Molecular FormulaC23H25N3+2
Molecular Weight343.47 g/mol
Exact Mass343.20
IUPAC NameN,N-dimethyl-4-[(E)-2-(13-methyl-7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-4-yl)ethenyl]aniline
SMILESCc1cc[n+]2c(c1)-c1cc(/C=C/c3ccc(N(C)C)cc3)cc[n+]1CC2
InChIInChI=1S/C23H25N3/c1-18-10-12-25-14-15-26-13-11-20(17-23(26)22(25)16-18)5-4-19-6-8-21(9-7-19)24(2)3/h4-13,16-17H,14-15H2,1-3H3/q+2
InChIKeyVEPLKHDXZVRBHS-UHFFFAOYSA-N
XLogP3.49
TPSA11.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.49
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

4-[(1E,3E)-4-(14-methyl-7,11-diazoniatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl)buta-1,3-dienyl]-N,N-diphenylaniline
CID 139037597
N,N-diphenyl-4-[(1E,3E)-4-[13-[(1E,3E)-4-[4-(N-phenylanilino)phenyl]buta-1,3-dienyl]-7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-4-yl]buta-1,3-dienyl]aniline
CID 177498214
N,N-dimethyl-4-[(E)-2-(3-methylphenyl)ethenyl]aniline
CID 6538430
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
4-[2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline
CID 5111246
acetonitrile;ethoxyethane;4-[(1E,3E)-4-(14-methyl-7,11-diazoniatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl)buta-1,3-dienyl]-N,N-diphenylaniline;dihexafluorophosphate
CID 139037596
6-[2-(8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaen-5-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine
CID 123227697
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 775311
4-N-[4-[(E)-2-[4-[(E)-2-[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-N-[4-(dimethylamino)phenyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 166784252
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 86156832
N,N-dimethyl-4-[(1E,3E,5E)-6-(1-methylpyridin-1-ium-4-yl)hexa-1,3,5-trienyl]aniline
CID 20657517
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(E)-2-(13-methyl-7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-4-yl)ethenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(E)-2-(13-methyl-7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-4-yl)ethenyl]aniline (CID 177455453) is N,N-dimethyl-4-[(E)-2-(13-methyl-7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-4-yl)ethenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(E)-2-(13-methyl-7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-4-yl)ethenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-(13-methyl-7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-4-yl)ethenyl]aniline is Cc1cc[n+]2c(c1)-c1cc(/C=C/c3ccc(N(C)C)cc3)cc[n+]1CC2.
What is the InChIKey of N,N-dimethyl-4-[(E)-2-(13-methyl-7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-4-yl)ethenyl]aniline?
The InChIKey is VEPLKHDXZVRBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3/c1-18-10-12-25-14-15-26-13-11-20(17-23(26)22(25)16-18)5-4-19-6-8-21(9-7-19)24(2)3/h4-13,16-17H,14-15H2,1-3H3/q+2.
What are the key properties of N,N-dimethyl-4-[(E)-2-(13-methyl-7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-4-yl)ethenyl]aniline?
N,N-dimethyl-4-[(E)-2-(13-methyl-7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-4-yl)ethenyl]aniline has a molecular weight of 343.47 g/mol, XLogP of 3.49, 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-(13-methyl-7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-4-yl)ethenyl]aniline is sourced from PubChem (CID 177455453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).