1-(1-adamantyl)-N,N-dipropylpyridin-1-ium-4-amine iodide

C21H33IN2 — CID 153327178

IUPAC1-(1-adamantyl)-N,N-dipropylpyridin-1-ium-4-amine iodide
SMILESCCCN(CCC)c1cc[n+](C23CC4CC(CC(C4)C2)C3)cc1.[I-]
InChIInChI=1S/C21H33N2.HI/c1-3-7-22(8-4-2)20-5-9-23(10-6-20)21-14-17-11-18(15-21)13-19(12-17)16-21;/h5-6,9-10,17-19H,3-4,7-8,11-16H2,1-2H3;1H/q+1;/p-1
InChIKeyCQUZLJQYWCHNCV-UHFFFAOYSA-M
MW440.41 g/mol
LogP1.53
Rot. Bonds6

About 1-(1-adamantyl)-N,N-dipropylpyridin-1-ium-4-amine iodide

1-(1-adamantyl)-N,N-dipropylpyridin-1-ium-4-amine iodide (PubChem CID 153327178) has the molecular formula C21H33IN2 and a molecular weight of 440.41 g/mol. Its IUPAC name is 1-(1-adamantyl)-N,N-dipropylpyridin-1-ium-4-amine iodide.

Molecular Properties

Compound Name1-(1-adamantyl)-N,N-dipropylpyridin-1-ium-4-amine iodide
PubChem CID153327178
Molecular FormulaC21H33IN2
Molecular Weight440.41 g/mol
Exact Mass440.17
IUPAC Name1-(1-adamantyl)-N,N-dipropylpyridin-1-ium-4-amine iodide
SMILESCCCN(CCC)c1cc[n+](C23CC4CC(CC(C4)C2)C3)cc1.[I-]
InChIInChI=1S/C21H33N2.HI/c1-3-7-22(8-4-2)20-5-9-23(10-6-20)21-14-17-11-18(15-21)13-19(12-17)16-21;/h5-6,9-10,17-19H,3-4,7-8,11-16H2,1-2H3;1H/q+1;/p-1
InChIKeyCQUZLJQYWCHNCV-UHFFFAOYSA-M
XLogP1.53
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(1-adamantyl)-N,N-diphenylpyridin-1-ium-4-amine chloride
CID 153327233
1-(1-adamantyl)-N-methyl-N-phenylpyridin-1-ium-4-amine hydroxide
CID 153327144
1-(1-adamantyl)-N-cyclohexyl-N-methylpyridin-1-ium-4-amine
CID 153327133
1-(1-adamantyl)-4-methylpyridin-1-ium bromide
CID 2777898
1-(1-adamantyl)-N,N-diphenylpyridin-1-ium-4-amine acetate
CID 153327151
1-N,1-N,4-N,4-N-tetrapropylbenzene-1,4-diamine
CID 70004923
1-(1-adamantyl)-N-methyl-N-(4-methylphenyl)pyridin-1-ium-4-amine;benzenesulfonate
CID 153327193
1-[1-(1-adamantyl)pyridin-1-ium-4-yl]azepane chloride
CID 153327154
1-(1-adamantyl)-N-ethyl-N-propyltriazol-4-amine
CID 130183251
4-N,4-N-dipropylbenzene-1,4-diamine
CID 10219779
4-bromo-N,N-dipropylaniline
CID 10445113
N,N-dipropylpyridin-4-amine;hydrochloride
CID 141442378

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-N,N-dipropylpyridin-1-ium-4-amine iodide?
The IUPAC name of 1-(1-adamantyl)-N,N-dipropylpyridin-1-ium-4-amine iodide (CID 153327178) is 1-(1-adamantyl)-N,N-dipropylpyridin-1-ium-4-amine iodide.
What is the SMILES notation for 1-(1-adamantyl)-N,N-dipropylpyridin-1-ium-4-amine iodide?
The canonical SMILES for 1-(1-adamantyl)-N,N-dipropylpyridin-1-ium-4-amine iodide is CCCN(CCC)c1cc[n+](C23CC4CC(CC(C4)C2)C3)cc1.[I-].
What is the InChIKey of 1-(1-adamantyl)-N,N-dipropylpyridin-1-ium-4-amine iodide?
The InChIKey is CQUZLJQYWCHNCV-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H33N2.HI/c1-3-7-22(8-4-2)20-5-9-23(10-6-20)21-14-17-11-18(15-21)13-19(12-17)16-21;/h5-6,9-10,17-19H,3-4,7-8,11-16H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(1-adamantyl)-N,N-dipropylpyridin-1-ium-4-amine iodide?
1-(1-adamantyl)-N,N-dipropylpyridin-1-ium-4-amine iodide has a molecular weight of 440.41 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N,N-dipropylpyridin-1-ium-4-amine iodide is sourced from PubChem (CID 153327178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).