4-[(Z)-(5-benzyl-8,9-dihydro-7H-phenanthridin-5-ium-10-ylidene)methyl]-N,N-dimethylaniline

C29H29N2+ — CID 87593039

IUPAC4-[(Z)-(5-benzyl-8,9-dihydro-7H-phenanthridin-5-ium-10-ylidene)methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C2/CCCc3c[n+](Cc4ccccc4)c4ccccc4c32)cc1
InChIInChI=1S/C29H29N2/c1-30(2)26-17-15-22(16-18-26)19-24-11-8-12-25-21-31(20-23-9-4-3-5-10-23)28-14-7-6-13-27(28)29(24)25/h3-7,9-10,13-19,21H,8,11-12,20H2,1-2H3/q+1
InChIKeyXYFLQAARYPDPDJ-UHFFFAOYSA-N
MW405.57 g/mol
LogP6.12
Rot. Bonds4

About 4-[(Z)-(5-benzyl-8,9-dihydro-7H-phenanthridin-5-ium-10-ylidene)methyl]-N,N-dimethylaniline

4-[(Z)-(5-benzyl-8,9-dihydro-7H-phenanthridin-5-ium-10-ylidene)methyl]-N,N-dimethylaniline (PubChem CID 87593039) has the molecular formula C29H29N2+ and a molecular weight of 405.57 g/mol. Its IUPAC name is 4-[(Z)-(5-benzyl-8,9-dihydro-7H-phenanthridin-5-ium-10-ylidene)methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(Z)-(5-benzyl-8,9-dihydro-7H-phenanthridin-5-ium-10-ylidene)methyl]-N,N-dimethylaniline
PubChem CID87593039
Molecular FormulaC29H29N2+
Molecular Weight405.57 g/mol
Exact Mass405.23
IUPAC Name4-[(Z)-(5-benzyl-8,9-dihydro-7H-phenanthridin-5-ium-10-ylidene)methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C2/CCCc3c[n+](Cc4ccccc4)c4ccccc4c32)cc1
InChIInChI=1S/C29H29N2/c1-30(2)26-17-15-22(16-18-26)19-24-11-8-12-25-21-31(20-23-9-4-3-5-10-23)28-14-7-6-13-27(28)29(24)25/h3-7,9-10,13-19,21H,8,11-12,20H2,1-2H3/q+1
InChIKeyXYFLQAARYPDPDJ-UHFFFAOYSA-N
XLogP6.12
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.57
LogP ≤ 56.12
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'}

Analyze 4-[(Z)-(5-benzyl-8,9-dihydro-7H-phenanthridin-5-ium-10-ylidene)methyl]-N,N-dimethylaniline with MolForge

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Related Compounds

4-[(Z)-(5-ethyl-8,9-dihydro-7H-phenanthridin-5-ium-10-ylidene)methyl]-N,N-dimethylaniline perchlorate
CID 87592367
(2E,6E)-2-benzylidene-6-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one
CID 2313555
[(2E,6E)-2,6-bis[[4-(dimethylamino)phenyl]methylidene]cyclohexylidene]-methyl-phenylazanium
CID 44669203
4-[(Z)-2,3-dihydroinden-1-ylidenemethyl]-N,N-dimethylaniline
CID 6508665
4-[(E)-3,4-dihydro-2H-phenazin-1-ylidenemethyl]-N,N-dimethylaniline
CID 58659824
1-benzyl-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one
CID 54125661
4-[2-(1-benzylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline chloride
CID 142710987
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-[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
4-[2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 54065591
2-[(4-fluorophenyl)methylidene]cyclopentan-1-one;N,N,4-trimethylaniline
CID 174752961
2-[[4-(dimethylamino)phenyl]methylidene]-6-(thiophen-2-ylmethylidene)cyclohexan-1-one
CID 3808078

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(5-benzyl-8,9-dihydro-7H-phenanthridin-5-ium-10-ylidene)methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(Z)-(5-benzyl-8,9-dihydro-7H-phenanthridin-5-ium-10-ylidene)methyl]-N,N-dimethylaniline (CID 87593039) is 4-[(Z)-(5-benzyl-8,9-dihydro-7H-phenanthridin-5-ium-10-ylidene)methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(Z)-(5-benzyl-8,9-dihydro-7H-phenanthridin-5-ium-10-ylidene)methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(Z)-(5-benzyl-8,9-dihydro-7H-phenanthridin-5-ium-10-ylidene)methyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=C2/CCCc3c[n+](Cc4ccccc4)c4ccccc4c32)cc1.
What is the InChIKey of 4-[(Z)-(5-benzyl-8,9-dihydro-7H-phenanthridin-5-ium-10-ylidene)methyl]-N,N-dimethylaniline?
The InChIKey is XYFLQAARYPDPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N2/c1-30(2)26-17-15-22(16-18-26)19-24-11-8-12-25-21-31(20-23-9-4-3-5-10-23)28-14-7-6-13-27(28)29(24)25/h3-7,9-10,13-19,21H,8,11-12,20H2,1-2H3/q+1.
What are the key properties of 4-[(Z)-(5-benzyl-8,9-dihydro-7H-phenanthridin-5-ium-10-ylidene)methyl]-N,N-dimethylaniline?
4-[(Z)-(5-benzyl-8,9-dihydro-7H-phenanthridin-5-ium-10-ylidene)methyl]-N,N-dimethylaniline has a molecular weight of 405.57 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(5-benzyl-8,9-dihydro-7H-phenanthridin-5-ium-10-ylidene)methyl]-N,N-dimethylaniline is sourced from PubChem (CID 87593039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).