1-[1-[[4-[2-[4-[[4-(azepan-1-yl)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-yl]azepane dibromide

C38H48Br2N4 — CID 10078582

IUPAC1-[1-[[4-[2-[4-[[4-(azepan-1-yl)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-yl]azepane dibromide
SMILES[Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCCC3)cc2)ccc1CCc1ccc(C[n+]2ccc(N3CCCCCC3)cc2)cc1
InChIInChI=1S/C38H48N4.2BrH/c1-2-6-24-41(23-5-1)37-19-27-39(28-20-37)31-35-15-11-33(12-16-35)9-10-34-13-17-36(18-14-34)32-40-29-21-38(22-30-40)42-25-7-3-4-8-26-42;;/h11-22,27-30H,1-10,23-26,31-32H2;2*1H/q+2;;/p-2
InChIKeyZECXCOPYERGQMQ-UHFFFAOYSA-L
MW720.64 g/mol
LogP0.91
Rot. Bonds9

About 1-[1-[[4-[2-[4-[[4-(azepan-1-yl)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-yl]azepane dibromide

1-[1-[[4-[2-[4-[[4-(azepan-1-yl)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-yl]azepane dibromide (PubChem CID 10078582) has the molecular formula C38H48Br2N4 and a molecular weight of 720.64 g/mol. Its IUPAC name is 1-[1-[[4-[2-[4-[[4-(azepan-1-yl)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-yl]azepane dibromide.

Molecular Properties

Compound Name1-[1-[[4-[2-[4-[[4-(azepan-1-yl)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-yl]azepane dibromide
PubChem CID10078582
Molecular FormulaC38H48Br2N4
Molecular Weight720.64 g/mol
Exact Mass718.22
IUPAC Name1-[1-[[4-[2-[4-[[4-(azepan-1-yl)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-yl]azepane dibromide
SMILES[Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCCC3)cc2)ccc1CCc1ccc(C[n+]2ccc(N3CCCCCC3)cc2)cc1
InChIInChI=1S/C38H48N4.2BrH/c1-2-6-24-41(23-5-1)37-19-27-39(28-20-37)31-35-15-11-33(12-16-35)9-10-34-13-17-36(18-14-34)32-40-29-21-38(22-30-40)42-25-7-3-4-8-26-42;;/h11-22,27-30H,1-10,23-26,31-32H2;2*1H/q+2;;/p-2
InChIKeyZECXCOPYERGQMQ-UHFFFAOYSA-L
XLogP0.91
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.64
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[1-[[4-[2-[4-[[4-(azepan-1-yl)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-yl]azepane dibromide with MolForge

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Related Compounds

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4-piperidin-1-yl-1-[[3-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide
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4-pyrrolidin-1-yl-1-[[3-[3-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide
CID 11331136
3-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methylamino]phenol bromide
CID 72696083
1-ethyl-4-pyrrolidin-1-ylpyridin-1-ium iodide
CID 44887312
1-(2,2-dimethylpropyl)-4-piperidin-1-ylpyridin-1-ium
CID 66636932
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1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
1-[[4-[2-[4-[(4-cyanopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-carbonitrile dibromide
CID 10531232
3-[4-[2-(4-pyrrolidin-1-ylphenyl)ethyl]phenyl]prop-1-en-2-amine
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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-[2-[4-[[4-(azepan-1-yl)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-yl]azepane dibromide?
The IUPAC name of 1-[1-[[4-[2-[4-[[4-(azepan-1-yl)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-yl]azepane dibromide (CID 10078582) is 1-[1-[[4-[2-[4-[[4-(azepan-1-yl)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-yl]azepane dibromide.
What is the SMILES notation for 1-[1-[[4-[2-[4-[[4-(azepan-1-yl)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-yl]azepane dibromide?
The canonical SMILES for 1-[1-[[4-[2-[4-[[4-(azepan-1-yl)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-yl]azepane dibromide is [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCCC3)cc2)ccc1CCc1ccc(C[n+]2ccc(N3CCCCCC3)cc2)cc1.
What is the InChIKey of 1-[1-[[4-[2-[4-[[4-(azepan-1-yl)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-yl]azepane dibromide?
The InChIKey is ZECXCOPYERGQMQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H48N4.2BrH/c1-2-6-24-41(23-5-1)37-19-27-39(28-20-37)31-35-15-11-33(12-16-35)9-10-34-13-17-36(18-14-34)32-40-29-21-38(22-30-40)42-25-7-3-4-8-26-42;;/h11-22,27-30H,1-10,23-26,31-32H2;2*1H/q+2;;/p-2.
What are the key properties of 1-[1-[[4-[2-[4-[[4-(azepan-1-yl)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-yl]azepane dibromide?
1-[1-[[4-[2-[4-[[4-(azepan-1-yl)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-yl]azepane dibromide has a molecular weight of 720.64 g/mol, XLogP of 0.91, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-[2-[4-[[4-(azepan-1-yl)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-yl]azepane dibromide is sourced from PubChem (CID 10078582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).