9-[[4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]acridine dibromide

C27H25Br2N3 — CID 11753197

IUPAC9-[[4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]acridine dibromide
SMILESCCC[n+]1ccc(-c2cc[n+](Cc3c4ccccc4nc4ccccc34)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C27H25N3.2BrH/c1-2-15-29-16-11-21(12-17-29)22-13-18-30(19-14-22)20-25-23-7-3-5-9-26(23)28-27-10-6-4-8-24(25)27;;/h3-14,16-19H,2,15,20H2,1H3;2*1H/q+2;;/p-2
InChIKeyLNHDPAXKJIGQRW-UHFFFAOYSA-L
MW551.33 g/mol
LogP-0.90
Rot. Bonds5

About 9-[[4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]acridine dibromide

9-[[4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]acridine dibromide (PubChem CID 11753197) has the molecular formula C27H25Br2N3 and a molecular weight of 551.33 g/mol. Its IUPAC name is 9-[[4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]acridine dibromide.

Molecular Properties

Compound Name9-[[4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]acridine dibromide
PubChem CID11753197
Molecular FormulaC27H25Br2N3
Molecular Weight551.33 g/mol
Exact Mass549.04
IUPAC Name9-[[4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]acridine dibromide
SMILESCCC[n+]1ccc(-c2cc[n+](Cc3c4ccccc4nc4ccccc34)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C27H25N3.2BrH/c1-2-15-29-16-11-21(12-17-29)22-13-18-30(19-14-22)20-25-23-7-3-5-9-26(23)28-27-10-6-4-8-24(25)27;;/h3-14,16-19H,2,15,20H2,1H3;2*1H/q+2;;/p-2
InChIKeyLNHDPAXKJIGQRW-UHFFFAOYSA-L
XLogP-0.90
TPSA20.65 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.33
LogP ≤ 5-0.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

9-[11-[4-[1-(11-acridin-9-ylundecyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecyl]acridine dibromide
CID 11343641
9-butylacridine
CID 606127
1-butyl-4-phenylpyridin-1-ium
CID 14317875
N,N-diphenyl-4-(1-propylpyridin-1-ium-4-yl)aniline
CID 174176306
4-propan-2-yl-1-propylpyridin-1-ium
CID 69410070
2,3-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]quinoxaline dibromide
CID 11828307
4-phenyl-1-[2-(4-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium
CID 3650539
1-(2-bromoethyl)-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium
CID 15596913
1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465
9-(8-acridin-9-yloctyl)acridine
CID 10504492
1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 102431156
acridine;9-propylacridine
CID 146450775

Frequently Asked Questions

What is the IUPAC name of 9-[[4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]acridine dibromide?
The IUPAC name of 9-[[4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]acridine dibromide (CID 11753197) is 9-[[4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]acridine dibromide.
What is the SMILES notation for 9-[[4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]acridine dibromide?
The canonical SMILES for 9-[[4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]acridine dibromide is CCC[n+]1ccc(-c2cc[n+](Cc3c4ccccc4nc4ccccc34)cc2)cc1.[Br-].[Br-].
What is the InChIKey of 9-[[4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]acridine dibromide?
The InChIKey is LNHDPAXKJIGQRW-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H25N3.2BrH/c1-2-15-29-16-11-21(12-17-29)22-13-18-30(19-14-22)20-25-23-7-3-5-9-26(23)28-27-10-6-4-8-24(25)27;;/h3-14,16-19H,2,15,20H2,1H3;2*1H/q+2;;/p-2.
What are the key properties of 9-[[4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]acridine dibromide?
9-[[4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]acridine dibromide has a molecular weight of 551.33 g/mol, XLogP of -0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]acridine dibromide is sourced from PubChem (CID 11753197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).