1-[1,10-dibromo-10-[4-(dihexylamino)pyridin-1-ium-1-yl]decyl]-N,N-dihexylpyridin-1-ium-4-amine

C44H78Br2N4+2 — CID 90091998

IUPAC1-[1,10-dibromo-10-[4-(dihexylamino)pyridin-1-ium-1-yl]decyl]-N,N-dihexylpyridin-1-ium-4-amine
SMILESCCCCCCN(CCCCCC)c1cc[n+](C(Br)CCCCCCCCC(Br)[n+]2ccc(N(CCCCCC)CCCCCC)cc2)cc1
InChIInChI=1S/C44H78Br2N4/c1-5-9-13-23-33-47(34-24-14-10-6-2)41-29-37-49(38-30-41)43(45)27-21-19-17-18-20-22-28-44(46)50-39-31-42(32-40-50)48(35-25-15-11-7-3)36-26-16-12-8-4/h29-32,37-40,43-44H,5-28,33-36H2,1-4H3/q+2
InChIKeyYMXRIJOPFQSWEO-UHFFFAOYSA-N
MW822.94 g/mol
LogP13.80
Rot. Bonds33

About 1-[1,10-dibromo-10-[4-(dihexylamino)pyridin-1-ium-1-yl]decyl]-N,N-dihexylpyridin-1-ium-4-amine

1-[1,10-dibromo-10-[4-(dihexylamino)pyridin-1-ium-1-yl]decyl]-N,N-dihexylpyridin-1-ium-4-amine (PubChem CID 90091998) has the molecular formula C44H78Br2N4+2 and a molecular weight of 822.94 g/mol. Its IUPAC name is 1-[1,10-dibromo-10-[4-(dihexylamino)pyridin-1-ium-1-yl]decyl]-N,N-dihexylpyridin-1-ium-4-amine.

Molecular Properties

Compound Name1-[1,10-dibromo-10-[4-(dihexylamino)pyridin-1-ium-1-yl]decyl]-N,N-dihexylpyridin-1-ium-4-amine
PubChem CID90091998
Molecular FormulaC44H78Br2N4+2
Molecular Weight822.94 g/mol
Exact Mass820.46
IUPAC Name1-[1,10-dibromo-10-[4-(dihexylamino)pyridin-1-ium-1-yl]decyl]-N,N-dihexylpyridin-1-ium-4-amine
SMILESCCCCCCN(CCCCCC)c1cc[n+](C(Br)CCCCCCCCC(Br)[n+]2ccc(N(CCCCCC)CCCCCC)cc2)cc1
InChIInChI=1S/C44H78Br2N4/c1-5-9-13-23-33-47(34-24-14-10-6-2)41-29-37-49(38-30-41)43(45)27-21-19-17-18-20-22-28-44(46)50-39-31-42(32-40-50)48(35-25-15-11-7-3)36-26-16-12-8-4/h29-32,37-40,43-44H,5-28,33-36H2,1-4H3/q+2
InChIKeyYMXRIJOPFQSWEO-UHFFFAOYSA-N
XLogP13.80
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.94
LogP ≤ 513.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-tetraoctylbenzene-1,4-diamine
CID 71367267
N-decyl-1-[1,7-dibromo-7-[4-(decylamino)pyridin-1-ium-1-yl]heptyl]pyridin-1-ium-4-amine
CID 57163172
N,N-dibutyl-1-heptan-3-ylpyridin-1-ium-4-amine
CID 23165284
N,N-dibutyl-1-heptan-3-ylpyridin-1-ium-4-amine chloride
CID 23165283
1-(2-ethylhexyl)-N,N-dihexylpyridin-1-ium-4-amine
CID 13306849
1-[1,5-dibromo-5-[4-(hexylamino)pyridin-1-ium-1-yl]pentyl]-N-hexylpyridin-1-ium-4-amine
CID 57266967
N,N-di(nonyl)aniline
CID 22637953
N-heptyl-N-pentylaniline
CID 154378615
4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline
CID 102578786
tributyl-[4-(didecylamino)phenyl]phosphanium
CID 151289967
N,N-diheptyl-4-methylaniline
CID 20558578
4-N-heptyl-4-N-hexylbenzene-1,4-diamine
CID 143490838

Frequently Asked Questions

What is the IUPAC name of 1-[1,10-dibromo-10-[4-(dihexylamino)pyridin-1-ium-1-yl]decyl]-N,N-dihexylpyridin-1-ium-4-amine?
The IUPAC name of 1-[1,10-dibromo-10-[4-(dihexylamino)pyridin-1-ium-1-yl]decyl]-N,N-dihexylpyridin-1-ium-4-amine (CID 90091998) is 1-[1,10-dibromo-10-[4-(dihexylamino)pyridin-1-ium-1-yl]decyl]-N,N-dihexylpyridin-1-ium-4-amine.
What is the SMILES notation for 1-[1,10-dibromo-10-[4-(dihexylamino)pyridin-1-ium-1-yl]decyl]-N,N-dihexylpyridin-1-ium-4-amine?
The canonical SMILES for 1-[1,10-dibromo-10-[4-(dihexylamino)pyridin-1-ium-1-yl]decyl]-N,N-dihexylpyridin-1-ium-4-amine is CCCCCCN(CCCCCC)c1cc[n+](C(Br)CCCCCCCCC(Br)[n+]2ccc(N(CCCCCC)CCCCCC)cc2)cc1.
What is the InChIKey of 1-[1,10-dibromo-10-[4-(dihexylamino)pyridin-1-ium-1-yl]decyl]-N,N-dihexylpyridin-1-ium-4-amine?
The InChIKey is YMXRIJOPFQSWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H78Br2N4/c1-5-9-13-23-33-47(34-24-14-10-6-2)41-29-37-49(38-30-41)43(45)27-21-19-17-18-20-22-28-44(46)50-39-31-42(32-40-50)48(35-25-15-11-7-3)36-26-16-12-8-4/h29-32,37-40,43-44H,5-28,33-36H2,1-4H3/q+2.
What are the key properties of 1-[1,10-dibromo-10-[4-(dihexylamino)pyridin-1-ium-1-yl]decyl]-N,N-dihexylpyridin-1-ium-4-amine?
1-[1,10-dibromo-10-[4-(dihexylamino)pyridin-1-ium-1-yl]decyl]-N,N-dihexylpyridin-1-ium-4-amine has a molecular weight of 822.94 g/mol, XLogP of 13.80, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,10-dibromo-10-[4-(dihexylamino)pyridin-1-ium-1-yl]decyl]-N,N-dihexylpyridin-1-ium-4-amine is sourced from PubChem (CID 90091998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).