1-(1-iodohexyl)-N,N-dimethylpyridin-1-ium-4-amine

C13H22IN2+ — CID 87431743

IUPAC1-(1-iodohexyl)-N,N-dimethylpyridin-1-ium-4-amine
SMILESCCCCCC(I)[n+]1ccc(N(C)C)cc1
InChIInChI=1S/C13H22IN2/c1-4-5-6-7-13(14)16-10-8-12(9-11-16)15(2)3/h8-11,13H,4-7H2,1-3H3/q+1
InChIKeyJXJTYHBHXWHXHA-UHFFFAOYSA-N
MW333.24 g/mol
LogP3.55
Rot. Bonds6

About 1-(1-iodohexyl)-N,N-dimethylpyridin-1-ium-4-amine

1-(1-iodohexyl)-N,N-dimethylpyridin-1-ium-4-amine (PubChem CID 87431743) has the molecular formula C13H22IN2+ and a molecular weight of 333.24 g/mol. Its IUPAC name is 1-(1-iodohexyl)-N,N-dimethylpyridin-1-ium-4-amine.

Molecular Properties

Compound Name1-(1-iodohexyl)-N,N-dimethylpyridin-1-ium-4-amine
PubChem CID87431743
Molecular FormulaC13H22IN2+
Molecular Weight333.24 g/mol
Exact Mass333.08
IUPAC Name1-(1-iodohexyl)-N,N-dimethylpyridin-1-ium-4-amine
SMILESCCCCCC(I)[n+]1ccc(N(C)C)cc1
InChIInChI=1S/C13H22IN2/c1-4-5-6-7-13(14)16-10-8-12(9-11-16)15(2)3/h8-11,13H,4-7H2,1-3H3/q+1
InChIKeyJXJTYHBHXWHXHA-UHFFFAOYSA-N
XLogP3.55
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(1-iodohexyl)-4-methylpyridin-1-ium
CID 69343172
1-(1-iodohexadecyl)pyridin-1-ium
CID 69125350
N,N-dimethyl-1-propan-2-ylpyridin-1-ium-4-amine
CID 23279341
1-decyl-N,N-dimethylpyridin-1-ium-4-amine iodide
CID 71323910
4-(1-aminododecyl)-N,N-dimethylaniline
CID 154320367
1-(butylsulfanylmethyl)-N,N-dimethylpyridin-1-ium-4-amine
CID 10422747
1-[1,10-dibromo-10-[4-(dihexylamino)pyridin-1-ium-1-yl]decyl]-N,N-dihexylpyridin-1-ium-4-amine
CID 90091998
N,N-dimethylpyridin-4-amine;octane;dihydrobromide
CID 174752520
N-[1-[10-(4-acetamidopyridin-1-ium-1-yl)-1,10-diiododecyl]pyridin-1-ium-4-yl]acetamide
CID 57197205
4-N,4-N-dimethyl-1-N-octan-2-ylbenzene-1,4-diamine
CID 43616946
4-[1-(ethylamino)heptyl]-N,N-dimethylaniline
CID 105126485
N,N-dimethyl-1-(nonoxymethyl)pyridin-1-ium-4-amine chloride
CID 10018560

Frequently Asked Questions

What is the IUPAC name of 1-(1-iodohexyl)-N,N-dimethylpyridin-1-ium-4-amine?
The IUPAC name of 1-(1-iodohexyl)-N,N-dimethylpyridin-1-ium-4-amine (CID 87431743) is 1-(1-iodohexyl)-N,N-dimethylpyridin-1-ium-4-amine.
What is the SMILES notation for 1-(1-iodohexyl)-N,N-dimethylpyridin-1-ium-4-amine?
The canonical SMILES for 1-(1-iodohexyl)-N,N-dimethylpyridin-1-ium-4-amine is CCCCCC(I)[n+]1ccc(N(C)C)cc1.
What is the InChIKey of 1-(1-iodohexyl)-N,N-dimethylpyridin-1-ium-4-amine?
The InChIKey is JXJTYHBHXWHXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22IN2/c1-4-5-6-7-13(14)16-10-8-12(9-11-16)15(2)3/h8-11,13H,4-7H2,1-3H3/q+1.
What are the key properties of 1-(1-iodohexyl)-N,N-dimethylpyridin-1-ium-4-amine?
1-(1-iodohexyl)-N,N-dimethylpyridin-1-ium-4-amine has a molecular weight of 333.24 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-iodohexyl)-N,N-dimethylpyridin-1-ium-4-amine is sourced from PubChem (CID 87431743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).