1-[1,5-dibromo-5-[4-(hexylamino)pyridin-1-ium-1-yl]pentyl]-N-hexylpyridin-1-ium-4-amine

C27H44Br2N4+2 — CID 57266967

IUPAC1-[1,5-dibromo-5-[4-(hexylamino)pyridin-1-ium-1-yl]pentyl]-N-hexylpyridin-1-ium-4-amine
SMILESCCCCCCNc1cc[n+](C(Br)CCCC(Br)[n+]2ccc(NCCCCCC)cc2)cc1
InChIInChI=1S/C27H42Br2N4/c1-3-5-7-9-18-30-24-14-20-32(21-15-24)26(28)12-11-13-27(29)33-22-16-25(17-23-33)31-19-10-8-6-4-2/h14-17,20-23,26-27H,3-13,18-19H2,1-2H3/p+2
InChIKeyBSEFQONPUQGOBL-UHFFFAOYSA-P
MW584.49 g/mol
LogP7.90
Rot. Bonds18

About 1-[1,5-dibromo-5-[4-(hexylamino)pyridin-1-ium-1-yl]pentyl]-N-hexylpyridin-1-ium-4-amine

1-[1,5-dibromo-5-[4-(hexylamino)pyridin-1-ium-1-yl]pentyl]-N-hexylpyridin-1-ium-4-amine (PubChem CID 57266967) has the molecular formula C27H44Br2N4+2 and a molecular weight of 584.49 g/mol. Its IUPAC name is 1-[1,5-dibromo-5-[4-(hexylamino)pyridin-1-ium-1-yl]pentyl]-N-hexylpyridin-1-ium-4-amine.

Molecular Properties

Compound Name1-[1,5-dibromo-5-[4-(hexylamino)pyridin-1-ium-1-yl]pentyl]-N-hexylpyridin-1-ium-4-amine
PubChem CID57266967
Molecular FormulaC27H44Br2N4+2
Molecular Weight584.49 g/mol
Exact Mass582.19
IUPAC Name1-[1,5-dibromo-5-[4-(hexylamino)pyridin-1-ium-1-yl]pentyl]-N-hexylpyridin-1-ium-4-amine
SMILESCCCCCCNc1cc[n+](C(Br)CCCC(Br)[n+]2ccc(NCCCCCC)cc2)cc1
InChIInChI=1S/C27H42Br2N4/c1-3-5-7-9-18-30-24-14-20-32(21-15-24)26(28)12-11-13-27(29)33-22-16-25(17-23-33)31-19-10-8-6-4-2/h14-17,20-23,26-27H,3-13,18-19H2,1-2H3/p+2
InChIKeyBSEFQONPUQGOBL-UHFFFAOYSA-P
XLogP7.90
TPSA31.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.49
LogP ≤ 57.90
H-Bond Donors ≤ 52
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

N-decyl-1-[1,7-dibromo-7-[4-(decylamino)pyridin-1-ium-1-yl]heptyl]pyridin-1-ium-4-amine
CID 57163172
1-[1,8-dibromo-8-[4-(heptylamino)pyridin-1-ium-1-yl]-3,3,6,6-tetramethyloctyl]-N-heptylpyridin-1-ium-4-amine
CID 57050606
N-heptyl-1-[12-[4-(heptylamino)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-amine
CID 3049376
1-[1,12-dibromo-12-[4-[(4-methylphenyl)methylamino]pyridin-1-ium-1-yl]dodecyl]-N-[(4-methylphenyl)methyl]pyridin-1-ium-4-amine
CID 57241565
1-[1,10-dibromo-10-[4-(dihexylamino)pyridin-1-ium-1-yl]decyl]-N,N-dihexylpyridin-1-ium-4-amine
CID 90091998
N-nonadecylaniline
CID 54509054
4-methyl-N-octylaniline
CID 11816856
N-heptylaniline;hydrate
CID 174886464
4-fluoro-N-heptylaniline
CID 43129312
4-(decylamino)benzonitrile
CID 23349332
N-decyl-4-(10,10-difluorodecoxy)aniline
CID 151807579
1-anilinoheptacosan-13-ol
CID 151401190

Frequently Asked Questions

What is the IUPAC name of 1-[1,5-dibromo-5-[4-(hexylamino)pyridin-1-ium-1-yl]pentyl]-N-hexylpyridin-1-ium-4-amine?
The IUPAC name of 1-[1,5-dibromo-5-[4-(hexylamino)pyridin-1-ium-1-yl]pentyl]-N-hexylpyridin-1-ium-4-amine (CID 57266967) is 1-[1,5-dibromo-5-[4-(hexylamino)pyridin-1-ium-1-yl]pentyl]-N-hexylpyridin-1-ium-4-amine.
What is the SMILES notation for 1-[1,5-dibromo-5-[4-(hexylamino)pyridin-1-ium-1-yl]pentyl]-N-hexylpyridin-1-ium-4-amine?
The canonical SMILES for 1-[1,5-dibromo-5-[4-(hexylamino)pyridin-1-ium-1-yl]pentyl]-N-hexylpyridin-1-ium-4-amine is CCCCCCNc1cc[n+](C(Br)CCCC(Br)[n+]2ccc(NCCCCCC)cc2)cc1.
What is the InChIKey of 1-[1,5-dibromo-5-[4-(hexylamino)pyridin-1-ium-1-yl]pentyl]-N-hexylpyridin-1-ium-4-amine?
The InChIKey is BSEFQONPUQGOBL-UHFFFAOYSA-P. The full InChI is InChI=1S/C27H42Br2N4/c1-3-5-7-9-18-30-24-14-20-32(21-15-24)26(28)12-11-13-27(29)33-22-16-25(17-23-33)31-19-10-8-6-4-2/h14-17,20-23,26-27H,3-13,18-19H2,1-2H3/p+2.
What are the key properties of 1-[1,5-dibromo-5-[4-(hexylamino)pyridin-1-ium-1-yl]pentyl]-N-hexylpyridin-1-ium-4-amine?
1-[1,5-dibromo-5-[4-(hexylamino)pyridin-1-ium-1-yl]pentyl]-N-hexylpyridin-1-ium-4-amine has a molecular weight of 584.49 g/mol, XLogP of 7.90, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,5-dibromo-5-[4-(hexylamino)pyridin-1-ium-1-yl]pentyl]-N-hexylpyridin-1-ium-4-amine is sourced from PubChem (CID 57266967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).