1-[8-(4-aminoquinolin-1-ium-1-yl)-1,8-diiodooctyl]quinolin-1-ium-4-amine

C26H30I2N4+2 — CID 89421231

IUPAC1-[8-(4-aminoquinolin-1-ium-1-yl)-1,8-diiodooctyl]quinolin-1-ium-4-amine
SMILESNc1cc[n+](C(I)CCCCCCC(I)[n+]2ccc(N)c3ccccc32)c2ccccc12
InChIInChI=1S/C26H28I2N4/c27-25(31-17-15-21(29)19-9-5-7-11-23(19)31)13-3-1-2-4-14-26(28)32-18-16-22(30)20-10-6-8-12-24(20)32/h5-12,15-18,25-26,29-30H,1-4,13-14H2/p+2
InChIKeyKKRRDDVXBZLFHK-UHFFFAOYSA-P
MW652.36 g/mol
LogP6.64
Rot. Bonds9

About 1-[8-(4-aminoquinolin-1-ium-1-yl)-1,8-diiodooctyl]quinolin-1-ium-4-amine

1-[8-(4-aminoquinolin-1-ium-1-yl)-1,8-diiodooctyl]quinolin-1-ium-4-amine (PubChem CID 89421231) has the molecular formula C26H30I2N4+2 and a molecular weight of 652.36 g/mol. Its IUPAC name is 1-[8-(4-aminoquinolin-1-ium-1-yl)-1,8-diiodooctyl]quinolin-1-ium-4-amine.

Molecular Properties

Compound Name1-[8-(4-aminoquinolin-1-ium-1-yl)-1,8-diiodooctyl]quinolin-1-ium-4-amine
PubChem CID89421231
Molecular FormulaC26H30I2N4+2
Molecular Weight652.36 g/mol
Exact Mass652.05
IUPAC Name1-[8-(4-aminoquinolin-1-ium-1-yl)-1,8-diiodooctyl]quinolin-1-ium-4-amine
SMILESNc1cc[n+](C(I)CCCCCCC(I)[n+]2ccc(N)c3ccccc32)c2ccccc12
InChIInChI=1S/C26H28I2N4/c27-25(31-17-15-21(29)19-9-5-7-11-23(19)31)13-3-1-2-4-14-26(28)32-18-16-22(30)20-10-6-8-12-24(20)32/h5-12,15-18,25-26,29-30H,1-4,13-14H2/p+2
InChIKeyKKRRDDVXBZLFHK-UHFFFAOYSA-P
XLogP6.64
TPSA59.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.36
LogP ≤ 56.64
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[8-(4-aminoquinolin-1-ium-1-yl)octyl]quinolin-1-ium-4-amine
CID 10842005
1-[1-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine
CID 89414912
1-benzylquinolin-1-ium-4-amine
CID 100926181
1-[3-[3-(4-aminoquinolin-1-ium-1-yl)phenyl]phenyl]quinolin-1-ium-4-amine
CID 102279754
1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine
CID 2993
1-[[4-[2-[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]ethynyl]phenyl]methyl]quinolin-1-ium-4-amine dibromide
CID 10841976
1-[10-(4-aminoquinolin-1-ium-1-yl)decyl]quinolin-1-ium-4-amine;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid);dihydrate
CID 173329587
2-(4-aminoquinolin-1-ium-1-yl)-N-tert-butylacetamide
CID 3416553
1-(1-iodohexadecyl)pyridin-1-ium
CID 69125350
naphthalen-1-amine;1,3,5,2,4,6-triazatriphosphinane
CID 175083244
1-(1-iodohexyl)-4-methylpyridin-1-ium
CID 69343172
2-icosan-9-ylaniline
CID 22408958

Frequently Asked Questions

What is the IUPAC name of 1-[8-(4-aminoquinolin-1-ium-1-yl)-1,8-diiodooctyl]quinolin-1-ium-4-amine?
The IUPAC name of 1-[8-(4-aminoquinolin-1-ium-1-yl)-1,8-diiodooctyl]quinolin-1-ium-4-amine (CID 89421231) is 1-[8-(4-aminoquinolin-1-ium-1-yl)-1,8-diiodooctyl]quinolin-1-ium-4-amine.
What is the SMILES notation for 1-[8-(4-aminoquinolin-1-ium-1-yl)-1,8-diiodooctyl]quinolin-1-ium-4-amine?
The canonical SMILES for 1-[8-(4-aminoquinolin-1-ium-1-yl)-1,8-diiodooctyl]quinolin-1-ium-4-amine is Nc1cc[n+](C(I)CCCCCCC(I)[n+]2ccc(N)c3ccccc32)c2ccccc12.
What is the InChIKey of 1-[8-(4-aminoquinolin-1-ium-1-yl)-1,8-diiodooctyl]quinolin-1-ium-4-amine?
The InChIKey is KKRRDDVXBZLFHK-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H28I2N4/c27-25(31-17-15-21(29)19-9-5-7-11-23(19)31)13-3-1-2-4-14-26(28)32-18-16-22(30)20-10-6-8-12-24(20)32/h5-12,15-18,25-26,29-30H,1-4,13-14H2/p+2.
What are the key properties of 1-[8-(4-aminoquinolin-1-ium-1-yl)-1,8-diiodooctyl]quinolin-1-ium-4-amine?
1-[8-(4-aminoquinolin-1-ium-1-yl)-1,8-diiodooctyl]quinolin-1-ium-4-amine has a molecular weight of 652.36 g/mol, XLogP of 6.64, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(4-aminoquinolin-1-ium-1-yl)-1,8-diiodooctyl]quinolin-1-ium-4-amine is sourced from PubChem (CID 89421231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).