4-[(E)-(10,10-dimethyl-7,8-dihydro-6H-pyrido[1,2-a]indol-5-ium-9-ylidene)methyl]-N,N-dimethylaniline perchlorate

C23H27ClN2O4 — CID 12545837

IUPAC4-[(E)-(10,10-dimethyl-7,8-dihydro-6H-pyrido[1,2-a]indol-5-ium-9-ylidene)methyl]-N,N-dimethylaniline perchlorate
SMILESCN(C)c1ccc(/C=C2\CCC[N+]3=C2C(C)(C)c2ccccc23)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H27N2.ClHO4/c1-23(2)20-9-5-6-10-21(20)25-15-7-8-18(22(23)25)16-17-11-13-19(14-12-17)24(3)4;2-1(3,4)5/h5-6,9-14,16H,7-8,15H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyWYZNROQVVUOAPP-UHFFFAOYSA-M
MW430.93 g/mol
LogP0.25
Rot. Bonds2

About 4-[(E)-(10,10-dimethyl-7,8-dihydro-6H-pyrido[1,2-a]indol-5-ium-9-ylidene)methyl]-N,N-dimethylaniline perchlorate

4-[(E)-(10,10-dimethyl-7,8-dihydro-6H-pyrido[1,2-a]indol-5-ium-9-ylidene)methyl]-N,N-dimethylaniline perchlorate (PubChem CID 12545837) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is 4-[(E)-(10,10-dimethyl-7,8-dihydro-6H-pyrido[1,2-a]indol-5-ium-9-ylidene)methyl]-N,N-dimethylaniline perchlorate.

Molecular Properties

Compound Name4-[(E)-(10,10-dimethyl-7,8-dihydro-6H-pyrido[1,2-a]indol-5-ium-9-ylidene)methyl]-N,N-dimethylaniline perchlorate
PubChem CID12545837
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Name4-[(E)-(10,10-dimethyl-7,8-dihydro-6H-pyrido[1,2-a]indol-5-ium-9-ylidene)methyl]-N,N-dimethylaniline perchlorate
SMILESCN(C)c1ccc(/C=C2\CCC[N+]3=C2C(C)(C)c2ccccc23)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H27N2.ClHO4/c1-23(2)20-9-5-6-10-21(20)25-15-7-8-18(22(23)25)16-17-11-13-19(14-12-17)24(3)4;2-1(3,4)5/h5-6,9-14,16H,7-8,15H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyWYZNROQVVUOAPP-UHFFFAOYSA-M
XLogP0.25
TPSA98.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(3E)-3-ethylidene-4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium
CID 118358686
(E)-(4,4-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-9-ium-3-ylidene)methanamine
CID 126725550
N,N-dimethyl-4-(1,3,3-trimethylindol-1-ium-2-yl)aniline
CID 58659925
(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)-(5-ethyl-8,9-dihydro-7H-phenanthridin-5-ium-10-ylidene)methyl]-N,N-dimethylaniline perchlorate
CID 87592367
tris(N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);phosphate
CID 20839663
4-[(Z)-2,3-dihydroinden-1-ylidenemethyl]-N,N-dimethylaniline
CID 6508665
N,N-dimethyl-4-[(1-methyl-2,4-diphenyl-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ylidene)methyl]aniline perchlorate
CID 140516216
4-[(E)-3,4-dihydro-2H-phenazin-1-ylidenemethyl]-N,N-dimethylaniline
CID 58659824
N,N-dimethyl-4-[2-(1,3,3-trimethyl-1,2-benzazasilol-1-ium-2-yl)ethenyl]aniline
CID 123780097
4-[(E)-3H-isoquinolin-4-ylidenemethyl]-N,N-dimethylaniline
CID 151709463

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(10,10-dimethyl-7,8-dihydro-6H-pyrido[1,2-a]indol-5-ium-9-ylidene)methyl]-N,N-dimethylaniline perchlorate?
The IUPAC name of 4-[(E)-(10,10-dimethyl-7,8-dihydro-6H-pyrido[1,2-a]indol-5-ium-9-ylidene)methyl]-N,N-dimethylaniline perchlorate (CID 12545837) is 4-[(E)-(10,10-dimethyl-7,8-dihydro-6H-pyrido[1,2-a]indol-5-ium-9-ylidene)methyl]-N,N-dimethylaniline perchlorate.
What is the SMILES notation for 4-[(E)-(10,10-dimethyl-7,8-dihydro-6H-pyrido[1,2-a]indol-5-ium-9-ylidene)methyl]-N,N-dimethylaniline perchlorate?
The canonical SMILES for 4-[(E)-(10,10-dimethyl-7,8-dihydro-6H-pyrido[1,2-a]indol-5-ium-9-ylidene)methyl]-N,N-dimethylaniline perchlorate is CN(C)c1ccc(/C=C2\CCC[N+]3=C2C(C)(C)c2ccccc23)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-[(E)-(10,10-dimethyl-7,8-dihydro-6H-pyrido[1,2-a]indol-5-ium-9-ylidene)methyl]-N,N-dimethylaniline perchlorate?
The InChIKey is WYZNROQVVUOAPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H27N2.ClHO4/c1-23(2)20-9-5-6-10-21(20)25-15-7-8-18(22(23)25)16-17-11-13-19(14-12-17)24(3)4;2-1(3,4)5/h5-6,9-14,16H,7-8,15H2,1-4H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-[(E)-(10,10-dimethyl-7,8-dihydro-6H-pyrido[1,2-a]indol-5-ium-9-ylidene)methyl]-N,N-dimethylaniline perchlorate?
4-[(E)-(10,10-dimethyl-7,8-dihydro-6H-pyrido[1,2-a]indol-5-ium-9-ylidene)methyl]-N,N-dimethylaniline perchlorate has a molecular weight of 430.93 g/mol, XLogP of 0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(10,10-dimethyl-7,8-dihydro-6H-pyrido[1,2-a]indol-5-ium-9-ylidene)methyl]-N,N-dimethylaniline perchlorate is sourced from PubChem (CID 12545837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).