1-[1,12-dibromo-12-[4-[(4-methylphenyl)methylamino]pyridin-1-ium-1-yl]dodecyl]-N-[(4-methylphenyl)methyl]pyridin-1-ium-4-amine

C38H50Br2N4+2 — CID 57241565

IUPAC1-[1,12-dibromo-12-[4-[(4-methylphenyl)methylamino]pyridin-1-ium-1-yl]dodecyl]-N-[(4-methylphenyl)methyl]pyridin-1-ium-4-amine
SMILESCc1ccc(CNc2cc[n+](C(Br)CCCCCCCCCCC(Br)[n+]3ccc(NCc4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H48Br2N4/c1-31-13-17-33(18-14-31)29-41-35-21-25-43(26-22-35)37(39)11-9-7-5-3-4-6-8-10-12-38(40)44-27-23-36(24-28-44)42-30-34-19-15-32(2)16-20-34/h13-28,37-38H,3-12,29-30H2,1-2H3/p+2
InChIKeyQHVWJMNKFCVSQW-UHFFFAOYSA-P
MW722.65 g/mol
LogP10.49
Rot. Bonds19

About 1-[1,12-dibromo-12-[4-[(4-methylphenyl)methylamino]pyridin-1-ium-1-yl]dodecyl]-N-[(4-methylphenyl)methyl]pyridin-1-ium-4-amine

1-[1,12-dibromo-12-[4-[(4-methylphenyl)methylamino]pyridin-1-ium-1-yl]dodecyl]-N-[(4-methylphenyl)methyl]pyridin-1-ium-4-amine (PubChem CID 57241565) has the molecular formula C38H50Br2N4+2 and a molecular weight of 722.65 g/mol. Its IUPAC name is 1-[1,12-dibromo-12-[4-[(4-methylphenyl)methylamino]pyridin-1-ium-1-yl]dodecyl]-N-[(4-methylphenyl)methyl]pyridin-1-ium-4-amine.

Molecular Properties

Compound Name1-[1,12-dibromo-12-[4-[(4-methylphenyl)methylamino]pyridin-1-ium-1-yl]dodecyl]-N-[(4-methylphenyl)methyl]pyridin-1-ium-4-amine
PubChem CID57241565
Molecular FormulaC38H50Br2N4+2
Molecular Weight722.65 g/mol
Exact Mass720.24
IUPAC Name1-[1,12-dibromo-12-[4-[(4-methylphenyl)methylamino]pyridin-1-ium-1-yl]dodecyl]-N-[(4-methylphenyl)methyl]pyridin-1-ium-4-amine
SMILESCc1ccc(CNc2cc[n+](C(Br)CCCCCCCCCCC(Br)[n+]3ccc(NCc4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H48Br2N4/c1-31-13-17-33(18-14-31)29-41-35-21-25-43(26-22-35)37(39)11-9-7-5-3-4-6-8-10-12-38(40)44-27-23-36(24-28-44)42-30-34-19-15-32(2)16-20-34/h13-28,37-38H,3-12,29-30H2,1-2H3/p+2
InChIKeyQHVWJMNKFCVSQW-UHFFFAOYSA-P
XLogP10.49
TPSA31.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.65
LogP ≤ 510.49
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-[1,12-dibromo-12-[4-[(4-methylphenyl)methylamino]pyridin-1-ium-1-yl]dodecyl]-N-[(4-methylphenyl)methyl]pyridin-1-ium-4-amine with MolForge

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Related Compounds

4-methyl-N-[[4-[(4-methylanilino)methyl]phenyl]methyl]aniline
CID 3313778
1-[1,5-dibromo-5-[4-(hexylamino)pyridin-1-ium-1-yl]pentyl]-N-hexylpyridin-1-ium-4-amine
CID 57266967
N-[(4-iodophenyl)methyl]-4-methylaniline
CID 60674684
2-bromo-4-[(4-methylanilino)methyl]phenol
CID 55025634
4-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline;hydrochloride
CID 155819299
4-[(4-methylphenyl)methylamino]benzaldehyde
CID 89270360
3-bromo-4-methyl-N-[(4-methylphenyl)methyl]aniline
CID 39395065
2-[4-[(4-methylanilino)methyl]phenyl]propanoic acid
CID 103234862
4-fluoro-N-[[4-[6-(4-methylphenyl)-1,2,4,5-tetraoxan-3-yl]phenyl]methyl]aniline
CID 53328518
N-methyl-2-[4-[(4-methylphenyl)methylamino]phenyl]acetamide
CID 43713951
4-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 1132994
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

Frequently Asked Questions

What is the IUPAC name of 1-[1,12-dibromo-12-[4-[(4-methylphenyl)methylamino]pyridin-1-ium-1-yl]dodecyl]-N-[(4-methylphenyl)methyl]pyridin-1-ium-4-amine?
The IUPAC name of 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) is 1-[1,12-dibromo-12-[4-[(4-methylphenyl)methylamino]pyridin-1-ium-1-yl]dodecyl]-N-[(4-methylphenyl)methyl]pyridin-1-ium-4-amine.
What is the SMILES notation for 1-[1,12-dibromo-12-[4-[(4-methylphenyl)methylamino]pyridin-1-ium-1-yl]dodecyl]-N-[(4-methylphenyl)methyl]pyridin-1-ium-4-amine?
The canonical SMILES for 1-[1,12-dibromo-12-[4-[(4-methylphenyl)methylamino]pyridin-1-ium-1-yl]dodecyl]-N-[(4-methylphenyl)methyl]pyridin-1-ium-4-amine is Cc1ccc(CNc2cc[n+](C(Br)CCCCCCCCCCC(Br)[n+]3ccc(NCc4ccc(C)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-[1,12-dibromo-12-[4-[(4-methylphenyl)methylamino]pyridin-1-ium-1-yl]dodecyl]-N-[(4-methylphenyl)methyl]pyridin-1-ium-4-amine?
The InChIKey is QHVWJMNKFCVSQW-UHFFFAOYSA-P. The full InChI is InChI=1S/C38H48Br2N4/c1-31-13-17-33(18-14-31)29-41-35-21-25-43(26-22-35)37(39)11-9-7-5-3-4-6-8-10-12-38(40)44-27-23-36(24-28-44)42-30-34-19-15-32(2)16-20-34/h13-28,37-38H,3-12,29-30H2,1-2H3/p+2.
What are the key properties of 1-[1,12-dibromo-12-[4-[(4-methylphenyl)methylamino]pyridin-1-ium-1-yl]dodecyl]-N-[(4-methylphenyl)methyl]pyridin-1-ium-4-amine?
1-[1,12-dibromo-12-[4-[(4-methylphenyl)methylamino]pyridin-1-ium-1-yl]dodecyl]-N-[(4-methylphenyl)methyl]pyridin-1-ium-4-amine has a molecular weight of 722.65 g/mol, XLogP of 10.49, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,12-dibromo-12-[4-[(4-methylphenyl)methylamino]pyridin-1-ium-1-yl]dodecyl]-N-[(4-methylphenyl)methyl]pyridin-1-ium-4-amine is sourced from PubChem (CID 57241565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).