1-[1,8-dibromo-8-[4-(heptylamino)pyridin-1-ium-1-yl]-3,3,6,6-tetramethyloctyl]-N-heptylpyridin-1-ium-4-amine

C36H62Br2N4+2 — CID 57050606

IUPAC1-[1,8-dibromo-8-[4-(heptylamino)pyridin-1-ium-1-yl]-3,3,6,6-tetramethyloctyl]-N-heptylpyridin-1-ium-4-amine
SMILESCCCCCCCNc1cc[n+](C(Br)CC(C)(C)CCC(C)(C)CC(Br)[n+]2ccc(NCCCCCCC)cc2)cc1
InChIInChI=1S/C36H60Br2N4/c1-7-9-11-13-15-23-39-31-17-25-41(26-18-31)33(37)29-35(3,4)21-22-36(5,6)30-34(38)42-27-19-32(20-28-42)40-24-16-14-12-10-8-2/h17-20,25-28,33-34H,7-16,21-24,29-30H2,1-6H3/p+2
InChIKeyISHPITYLRVJTHE-UHFFFAOYSA-P
MW710.73 g/mol
LogP11.13
Rot. Bonds23

About 1-[1,8-dibromo-8-[4-(heptylamino)pyridin-1-ium-1-yl]-3,3,6,6-tetramethyloctyl]-N-heptylpyridin-1-ium-4-amine

1-[1,8-dibromo-8-[4-(heptylamino)pyridin-1-ium-1-yl]-3,3,6,6-tetramethyloctyl]-N-heptylpyridin-1-ium-4-amine (PubChem CID 57050606) has the molecular formula C36H62Br2N4+2 and a molecular weight of 710.73 g/mol. Its IUPAC name is 1-[1,8-dibromo-8-[4-(heptylamino)pyridin-1-ium-1-yl]-3,3,6,6-tetramethyloctyl]-N-heptylpyridin-1-ium-4-amine.

Molecular Properties

Compound Name1-[1,8-dibromo-8-[4-(heptylamino)pyridin-1-ium-1-yl]-3,3,6,6-tetramethyloctyl]-N-heptylpyridin-1-ium-4-amine
PubChem CID57050606
Molecular FormulaC36H62Br2N4+2
Molecular Weight710.73 g/mol
Exact Mass708.33
IUPAC Name1-[1,8-dibromo-8-[4-(heptylamino)pyridin-1-ium-1-yl]-3,3,6,6-tetramethyloctyl]-N-heptylpyridin-1-ium-4-amine
SMILESCCCCCCCNc1cc[n+](C(Br)CC(C)(C)CCC(C)(C)CC(Br)[n+]2ccc(NCCCCCCC)cc2)cc1
InChIInChI=1S/C36H60Br2N4/c1-7-9-11-13-15-23-39-31-17-25-41(26-18-31)33(37)29-35(3,4)21-22-36(5,6)30-34(38)42-27-19-32(20-28-42)40-24-16-14-12-10-8-2/h17-20,25-28,33-34H,7-16,21-24,29-30H2,1-6H3/p+2
InChIKeyISHPITYLRVJTHE-UHFFFAOYSA-P
XLogP11.13
TPSA31.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.73
LogP ≤ 511.13
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'}

Analyze 1-[1,8-dibromo-8-[4-(heptylamino)pyridin-1-ium-1-yl]-3,3,6,6-tetramethyloctyl]-N-heptylpyridin-1-ium-4-amine with MolForge

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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-[1,5-dibromo-5-[4-(hexylamino)pyridin-1-ium-1-yl]pentyl]-N-hexylpyridin-1-ium-4-amine
CID 57266967
N-heptyl-1-[12-[4-(heptylamino)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-amine
CID 3049376
N-nonadecylaniline
CID 54509054
N-heptylaniline;hydrate
CID 174886464
4-methyl-N-octylaniline
CID 11816856
4-fluoro-N-heptylaniline
CID 43129312
N-decyl-4-(trifluoromethyl)aniline
CID 63488784
4-(chloromethyl)-N-hexylaniline
CID 65025803
N-heptyl-4-(trifluoromethoxy)aniline
CID 43129251
1-anilinoheptacosan-13-ol
CID 151401190
4-[4-(octadecylamino)phenyl]aniline
CID 102249845

Frequently Asked Questions

What is the IUPAC name of 1-[1,8-dibromo-8-[4-(heptylamino)pyridin-1-ium-1-yl]-3,3,6,6-tetramethyloctyl]-N-heptylpyridin-1-ium-4-amine?
The IUPAC name of 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) is 1-[1,8-dibromo-8-[4-(heptylamino)pyridin-1-ium-1-yl]-3,3,6,6-tetramethyloctyl]-N-heptylpyridin-1-ium-4-amine.
What is the SMILES notation for 1-[1,8-dibromo-8-[4-(heptylamino)pyridin-1-ium-1-yl]-3,3,6,6-tetramethyloctyl]-N-heptylpyridin-1-ium-4-amine?
The canonical SMILES for 1-[1,8-dibromo-8-[4-(heptylamino)pyridin-1-ium-1-yl]-3,3,6,6-tetramethyloctyl]-N-heptylpyridin-1-ium-4-amine is CCCCCCCNc1cc[n+](C(Br)CC(C)(C)CCC(C)(C)CC(Br)[n+]2ccc(NCCCCCCC)cc2)cc1.
What is the InChIKey of 1-[1,8-dibromo-8-[4-(heptylamino)pyridin-1-ium-1-yl]-3,3,6,6-tetramethyloctyl]-N-heptylpyridin-1-ium-4-amine?
The InChIKey is ISHPITYLRVJTHE-UHFFFAOYSA-P. The full InChI is InChI=1S/C36H60Br2N4/c1-7-9-11-13-15-23-39-31-17-25-41(26-18-31)33(37)29-35(3,4)21-22-36(5,6)30-34(38)42-27-19-32(20-28-42)40-24-16-14-12-10-8-2/h17-20,25-28,33-34H,7-16,21-24,29-30H2,1-6H3/p+2.
What are the key properties of 1-[1,8-dibromo-8-[4-(heptylamino)pyridin-1-ium-1-yl]-3,3,6,6-tetramethyloctyl]-N-heptylpyridin-1-ium-4-amine?
1-[1,8-dibromo-8-[4-(heptylamino)pyridin-1-ium-1-yl]-3,3,6,6-tetramethyloctyl]-N-heptylpyridin-1-ium-4-amine has a molecular weight of 710.73 g/mol, XLogP of 11.13, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,8-dibromo-8-[4-(heptylamino)pyridin-1-ium-1-yl]-3,3,6,6-tetramethyloctyl]-N-heptylpyridin-1-ium-4-amine is sourced from PubChem (CID 57050606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).