4-[4-[1-[4-(diethylamino)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N,N-diethylaniline

C30H36N4+2 — CID 177452620

IUPAC4-[4-[1-[4-(diethylamino)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(N(CC)CC)cc4)cc3)cc2)cc1
InChIInChI=1S/C30H36N4/c1-5-31(6-2)27-9-13-29(14-10-27)33-21-17-25(18-22-33)26-19-23-34(24-20-26)30-15-11-28(12-16-30)32(7-3)8-4/h9-24H,5-8H2,1-4H3/q+2
InChIKeyRVGXJKKWNRDWND-UHFFFAOYSA-N
MW452.65 g/mol
LogP5.60
Rot. Bonds9

About 4-[4-[1-[4-(diethylamino)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N,N-diethylaniline

4-[4-[1-[4-(diethylamino)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N,N-diethylaniline (PubChem CID 177452620) has the molecular formula C30H36N4+2 and a molecular weight of 452.65 g/mol. Its IUPAC name is 4-[4-[1-[4-(diethylamino)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[4-[1-[4-(diethylamino)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N,N-diethylaniline
PubChem CID177452620
Molecular FormulaC30H36N4+2
Molecular Weight452.65 g/mol
Exact Mass452.29
IUPAC Name4-[4-[1-[4-(diethylamino)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(N(CC)CC)cc4)cc3)cc2)cc1
InChIInChI=1S/C30H36N4/c1-5-31(6-2)27-9-13-29(14-10-27)33-21-17-25(18-22-33)26-19-23-34(24-20-26)30-15-11-28(12-16-30)32(7-3)8-4/h9-24H,5-8H2,1-4H3/q+2
InChIKeyRVGXJKKWNRDWND-UHFFFAOYSA-N
XLogP5.60
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.65
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine;hydrochloride
CID 70262837
4-[4-[[4-[4-(diethylamino)phenyl]phenyl]methyl]phenyl]-N,N-diethylaniline
CID 57112514
4-(diethylamino)benzenethiol
CID 2758241
N,N-diethyl-4-fluoroaniline
CID 592416
N,N-diethylaniline
CID 7061
1-phenyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium
CID 71338558
4-N,4-N-diethylbenzene-1,4-diamine chloride
CID 18327270
4-bis[4-(diethylamino)phenyl]arsanyl-N,N-diethylaniline
CID 21439568
4-tert-butyl-N,N-diethylaniline
CID 10632068
N,N-diethyl-4-(4-nitrophenyl)aniline
CID 21449597
1-methyl-4-[1-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102138049

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[4-(diethylamino)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N,N-diethylaniline?
The IUPAC name of 4-[4-[1-[4-(diethylamino)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N,N-diethylaniline (CID 177452620) is 4-[4-[1-[4-(diethylamino)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N,N-diethylaniline.
What is the SMILES notation for 4-[4-[1-[4-(diethylamino)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N,N-diethylaniline?
The canonical SMILES for 4-[4-[1-[4-(diethylamino)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N,N-diethylaniline is CCN(CC)c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(N(CC)CC)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[1-[4-(diethylamino)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N,N-diethylaniline?
The InChIKey is RVGXJKKWNRDWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4/c1-5-31(6-2)27-9-13-29(14-10-27)33-21-17-25(18-22-33)26-19-23-34(24-20-26)30-15-11-28(12-16-30)32(7-3)8-4/h9-24H,5-8H2,1-4H3/q+2.
What are the key properties of 4-[4-[1-[4-(diethylamino)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N,N-diethylaniline?
4-[4-[1-[4-(diethylamino)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N,N-diethylaniline has a molecular weight of 452.65 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[4-(diethylamino)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N,N-diethylaniline is sourced from PubChem (CID 177452620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).