1-(3-aminopropyl)-N-methylpyridin-1-ium-3-amine

C9H16N3+ — CID 154697359

IUPAC1-(3-aminopropyl)-N-methylpyridin-1-ium-3-amine
SMILESCNc1ccc[n+](CCCN)c1
InChIInChI=1S/C9H16N3/c1-11-9-4-2-6-12(8-9)7-3-5-10/h2,4,6,8,11H,3,5,7,10H2,1H3/q+1
InChIKeyMBPCRJNPOWNIRX-UHFFFAOYSA-N
MW166.25 g/mol
LogP0.36
Rot. Bonds4

About 1-(3-aminopropyl)-N-methylpyridin-1-ium-3-amine

1-(3-aminopropyl)-N-methylpyridin-1-ium-3-amine (PubChem CID 154697359) has the molecular formula C9H16N3+ and a molecular weight of 166.25 g/mol. Its IUPAC name is 1-(3-aminopropyl)-N-methylpyridin-1-ium-3-amine.

Molecular Properties

Compound Name1-(3-aminopropyl)-N-methylpyridin-1-ium-3-amine
PubChem CID154697359
Molecular FormulaC9H16N3+
Molecular Weight166.25 g/mol
Exact Mass166.13
IUPAC Name1-(3-aminopropyl)-N-methylpyridin-1-ium-3-amine
SMILESCNc1ccc[n+](CCCN)c1
InChIInChI=1S/C9H16N3/c1-11-9-4-2-6-12(8-9)7-3-5-10/h2,4,6,8,11H,3,5,7,10H2,1H3/q+1
InChIKeyMBPCRJNPOWNIRX-UHFFFAOYSA-N
XLogP0.36
TPSA41.93 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(methylamino)pyridin-1-ium-1-yl]ethylazanium dibromide
CID 154697348
3-(3-ethynylpyridin-1-ium-1-yl)propan-1-amine
CID 172854690
16-[3-[11-[1-(16-aminohexadecyl)pyridin-1-ium-3-yl]undecyl]pyridin-1-ium-1-yl]hexadecan-1-amine
CID 24752806
3-bromo-1-butylpyridin-1-ium iodide
CID 139697439
N,1-dimethylpyridin-1-ium-3-amine iodide
CID 44887181
3-(4-methylpyridin-1-ium-1-yl)propan-1-amine bromide
CID 162340463
1-(10-chlorodecyl)-N-octylpyridin-1-ium-3-amine chloride
CID 169435543
1-butyl-3-methylpyridin-1-ium;molecular bromine;bromide
CID 25241724
3-bromo-1-hexadecylpyridin-1-ium bromide
CID 129286173
3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propan-1-amine
CID 71375197
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
1-butyl-3-methylpyridin-1-ium chloride
CID 19876500

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-N-methylpyridin-1-ium-3-amine?
The IUPAC name of 1-(3-aminopropyl)-N-methylpyridin-1-ium-3-amine (CID 154697359) is 1-(3-aminopropyl)-N-methylpyridin-1-ium-3-amine.
What is the SMILES notation for 1-(3-aminopropyl)-N-methylpyridin-1-ium-3-amine?
The canonical SMILES for 1-(3-aminopropyl)-N-methylpyridin-1-ium-3-amine is CNc1ccc[n+](CCCN)c1.
What is the InChIKey of 1-(3-aminopropyl)-N-methylpyridin-1-ium-3-amine?
The InChIKey is MBPCRJNPOWNIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N3/c1-11-9-4-2-6-12(8-9)7-3-5-10/h2,4,6,8,11H,3,5,7,10H2,1H3/q+1.
What are the key properties of 1-(3-aminopropyl)-N-methylpyridin-1-ium-3-amine?
1-(3-aminopropyl)-N-methylpyridin-1-ium-3-amine has a molecular weight of 166.25 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-N-methylpyridin-1-ium-3-amine is sourced from PubChem (CID 154697359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).