(5Z,7Z)-1-[5-(2-pyridin-2-ylpyridin-1-ium-1-yl)pentyl]pyrido[2,3-c]azocin-1-ium bromide

C25H26BrN4+ — CID 5382361

IUPAC(5Z,7Z)-1-[5-(2-pyridin-2-ylpyridin-1-ium-1-yl)pentyl]pyrido[2,3-c]azocin-1-ium bromide
SMILESC1=C\N=C/c2c(ccc[n+]2CCCCC[n+]2ccccc2-c2ccccn2)\C=C/1.[Br-]
InChIInChI=1S/C25H26N4.BrH/c1(7-17-28-19-9-4-14-24(28)23-13-3-6-16-27-23)8-18-29-20-10-12-22-11-2-5-15-26-21-25(22)29;/h2-6,9-16,19-21H,1,7-8,17-18H2;1H/q+2;/p-1/b5-2-,11-2-,15-5-,22-11-,25-21+,26-15-,26-21-;
InChIKeyJJRKBCBOYNFKTC-NJIAEZDMSA-M
MW462.42 g/mol
LogP1.16
Rot. Bonds7

About (5Z,7Z)-1-[5-(2-pyridin-2-ylpyridin-1-ium-1-yl)pentyl]pyrido[2,3-c]azocin-1-ium bromide

(5Z,7Z)-1-[5-(2-pyridin-2-ylpyridin-1-ium-1-yl)pentyl]pyrido[2,3-c]azocin-1-ium bromide (PubChem CID 5382361) has the molecular formula C25H26BrN4+ and a molecular weight of 462.42 g/mol. Its IUPAC name is (5Z,7Z)-1-[5-(2-pyridin-2-ylpyridin-1-ium-1-yl)pentyl]pyrido[2,3-c]azocin-1-ium bromide.

Molecular Properties

Compound Name(5Z,7Z)-1-[5-(2-pyridin-2-ylpyridin-1-ium-1-yl)pentyl]pyrido[2,3-c]azocin-1-ium bromide
PubChem CID5382361
Molecular FormulaC25H26BrN4+
Molecular Weight462.42 g/mol
Exact Mass461.13
IUPAC Name(5Z,7Z)-1-[5-(2-pyridin-2-ylpyridin-1-ium-1-yl)pentyl]pyrido[2,3-c]azocin-1-ium bromide
SMILESC1=C\N=C/c2c(ccc[n+]2CCCCC[n+]2ccccc2-c2ccccn2)\C=C/1.[Br-]
InChIInChI=1S/C25H26N4.BrH/c1(7-17-28-19-9-4-14-24(28)23-13-3-6-16-27-23)8-18-29-20-10-12-22-11-2-5-15-26-21-25(22)29;/h2-6,9-16,19-21H,1,7-8,17-18H2;1H/q+2;/p-1/b5-2-,11-2-,15-5-,22-11-,25-21+,26-15-,26-21-;
InChIKeyJJRKBCBOYNFKTC-NJIAEZDMSA-M
XLogP1.16
TPSA33.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5Z,7Z)-1-[5-(2-pyridin-2-ylpyridin-1-ium-1-yl)pentyl]pyrido[2,3-c]azocin-1-ium bromide with MolForge

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Launch Full Analysis

Related Compounds

1-octadecyl-2-pyridin-2-ylpyridin-1-ium bromide
CID 10254975
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CID 11726206
1-pentadecyl-2-pyridin-2-ylpyridin-1-ium
CID 10003749
1-hexadecyl-2-pyridin-2-ylpyridin-1-ium
CID 10367049
1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone
CID 3566385
1-oxido-6-pyridin-2-ylpyridazin-1-ium
CID 122554504
1-naphthalen-2-yl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone bromide
CID 51057758
2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-thiophen-3-ylethanone bromide
CID 172549321
bis(2-pyridin-2-ylpyridine);ruthenium
CID 87118114
tris(2-pyridin-2-ylpyridine);ruthenium
CID 6100643
2-(2-pyridin-2-ylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 172549334
1-[5-(2-aminopyridin-1-ium-1-yl)pentyl]pyridin-1-ium-2-amine dibromide
CID 138811091

Frequently Asked Questions

What is the IUPAC name of (5Z,7Z)-1-[5-(2-pyridin-2-ylpyridin-1-ium-1-yl)pentyl]pyrido[2,3-c]azocin-1-ium bromide?
The IUPAC name of (5Z,7Z)-1-[5-(2-pyridin-2-ylpyridin-1-ium-1-yl)pentyl]pyrido[2,3-c]azocin-1-ium bromide (CID 5382361) is (5Z,7Z)-1-[5-(2-pyridin-2-ylpyridin-1-ium-1-yl)pentyl]pyrido[2,3-c]azocin-1-ium bromide.
What is the SMILES notation for (5Z,7Z)-1-[5-(2-pyridin-2-ylpyridin-1-ium-1-yl)pentyl]pyrido[2,3-c]azocin-1-ium bromide?
The canonical SMILES for (5Z,7Z)-1-[5-(2-pyridin-2-ylpyridin-1-ium-1-yl)pentyl]pyrido[2,3-c]azocin-1-ium bromide is C1=C\N=C/c2c(ccc[n+]2CCCCC[n+]2ccccc2-c2ccccn2)\C=C/1.[Br-].
What is the InChIKey of (5Z,7Z)-1-[5-(2-pyridin-2-ylpyridin-1-ium-1-yl)pentyl]pyrido[2,3-c]azocin-1-ium bromide?
The InChIKey is JJRKBCBOYNFKTC-NJIAEZDMSA-M. The full InChI is InChI=1S/C25H26N4.BrH/c1(7-17-28-19-9-4-14-24(28)23-13-3-6-16-27-23)8-18-29-20-10-12-22-11-2-5-15-26-21-25(22)29;/h2-6,9-16,19-21H,1,7-8,17-18H2;1H/q+2;/p-1/b5-2-,11-2-,15-5-,22-11-,25-21+,26-15-,26-21-;.
What are the key properties of (5Z,7Z)-1-[5-(2-pyridin-2-ylpyridin-1-ium-1-yl)pentyl]pyrido[2,3-c]azocin-1-ium bromide?
(5Z,7Z)-1-[5-(2-pyridin-2-ylpyridin-1-ium-1-yl)pentyl]pyrido[2,3-c]azocin-1-ium bromide has a molecular weight of 462.42 g/mol, XLogP of 1.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,7Z)-1-[5-(2-pyridin-2-ylpyridin-1-ium-1-yl)pentyl]pyrido[2,3-c]azocin-1-ium bromide is sourced from PubChem (CID 5382361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).