4-[2-[20-[2-[4-(dimethylamino)phenyl]ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaen-7-yl]ethenyl]-N,N-dimethylaniline

C42H44N4+2 — CID 123380665

IUPAC4-[2-[20-[2-[4-(dimethylamino)phenyl]ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaen-7-yl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C=Cc2cccc3[n+]2CCCc2ccc4c(c2-3)-c2cccc(C=Cc3ccc(N(C)C)cc3)[n+]2CCC4)cc1
InChIInChI=1S/C42H44N4/c1-43(2)35-23-15-31(16-24-35)19-27-37-11-5-13-39-41-33(9-7-29-45(37)39)21-22-34-10-8-30-46-38(12-6-14-40(46)42(34)41)28-20-32-17-25-36(26-18-32)44(3)4/h5-6,11-28H,7-10,29-30H2,1-4H3/q+2
InChIKeyMAJSTOHORAONCH-UHFFFAOYSA-N
MW604.84 g/mol
LogP7.96
Rot. Bonds6

About 4-[2-[20-[2-[4-(dimethylamino)phenyl]ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaen-7-yl]ethenyl]-N,N-dimethylaniline

4-[2-[20-[2-[4-(dimethylamino)phenyl]ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaen-7-yl]ethenyl]-N,N-dimethylaniline (PubChem CID 123380665) has the molecular formula C42H44N4+2 and a molecular weight of 604.84 g/mol. Its IUPAC name is 4-[2-[20-[2-[4-(dimethylamino)phenyl]ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaen-7-yl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-[20-[2-[4-(dimethylamino)phenyl]ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaen-7-yl]ethenyl]-N,N-dimethylaniline
PubChem CID123380665
Molecular FormulaC42H44N4+2
Molecular Weight604.84 g/mol
Exact Mass604.36
IUPAC Name4-[2-[20-[2-[4-(dimethylamino)phenyl]ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaen-7-yl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C=Cc2cccc3[n+]2CCCc2ccc4c(c2-3)-c2cccc(C=Cc3ccc(N(C)C)cc3)[n+]2CCC4)cc1
InChIInChI=1S/C42H44N4/c1-43(2)35-23-15-31(16-24-35)19-27-37-11-5-13-39-41-33(9-7-29-45(37)39)21-22-34-10-8-30-46-38(12-6-14-40(46)42(34)41)28-20-32-17-25-36(26-18-32)44(3)4/h5-6,11-28H,7-10,29-30H2,1-4H3/q+2
InChIKeyMAJSTOHORAONCH-UHFFFAOYSA-N
XLogP7.96
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.84
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-[20-[2-[4-(dimethylamino)phenyl]ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaen-7-yl]ethenyl]-N,N-dimethylaniline 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

4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-oxidopyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 6307268
4-[(E)-2-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)
CID 118539887
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
6-[2-(8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaen-26-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine
CID 123733425
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
N,N-dimethyl-4-[2-(1-oxidopyridin-1-ium-2-yl)ethenyl]aniline
CID 3772673
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-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-[(1E,3E)-4-[2-(10-ethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-11-yl)-4-pyridinyl]buta-1,3-dienyl]-N,N-dimethylaniline
CID 126607709
4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 171157409
N,N-dimethyl-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]aniline
CID 6015156
N,N-dimethyl-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]aniline
CID 10875699

Frequently Asked Questions

What is the IUPAC name of 4-[2-[20-[2-[4-(dimethylamino)phenyl]ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaen-7-yl]ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-[20-[2-[4-(dimethylamino)phenyl]ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaen-7-yl]ethenyl]-N,N-dimethylaniline (CID 123380665) is 4-[2-[20-[2-[4-(dimethylamino)phenyl]ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaen-7-yl]ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-[20-[2-[4-(dimethylamino)phenyl]ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaen-7-yl]ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-[20-[2-[4-(dimethylamino)phenyl]ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaen-7-yl]ethenyl]-N,N-dimethylaniline is CN(C)c1ccc(C=Cc2cccc3[n+]2CCCc2ccc4c(c2-3)-c2cccc(C=Cc3ccc(N(C)C)cc3)[n+]2CCC4)cc1.
What is the InChIKey of 4-[2-[20-[2-[4-(dimethylamino)phenyl]ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaen-7-yl]ethenyl]-N,N-dimethylaniline?
The InChIKey is MAJSTOHORAONCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N4/c1-43(2)35-23-15-31(16-24-35)19-27-37-11-5-13-39-41-33(9-7-29-45(37)39)21-22-34-10-8-30-46-38(12-6-14-40(46)42(34)41)28-20-32-17-25-36(26-18-32)44(3)4/h5-6,11-28H,7-10,29-30H2,1-4H3/q+2.
What are the key properties of 4-[2-[20-[2-[4-(dimethylamino)phenyl]ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaen-7-yl]ethenyl]-N,N-dimethylaniline?
4-[2-[20-[2-[4-(dimethylamino)phenyl]ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaen-7-yl]ethenyl]-N,N-dimethylaniline has a molecular weight of 604.84 g/mol, XLogP of 7.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[20-[2-[4-(dimethylamino)phenyl]ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaen-7-yl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 123380665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).