3-[3-[[1-(3-aminopropyl)pyridin-1-ium-3-yl]methyl]imidazol-3-ium-1-yl]propan-1-amine

C15H25N5+2 — CID 139242308

IUPAC3-[3-[[1-(3-aminopropyl)pyridin-1-ium-3-yl]methyl]imidazol-3-ium-1-yl]propan-1-amine
SMILESNCCCn1cc[n+](Cc2ccc[n+](CCCN)c2)c1
InChIInChI=1S/C15H25N5/c16-5-2-8-18-7-1-4-15(12-18)13-20-11-10-19(14-20)9-3-6-17/h1,4,7,10-12,14H,2-3,5-6,8-9,13,16-17H2/q+2
InChIKeyJPOPGMDAIGJXGM-UHFFFAOYSA-N
MW275.40 g/mol
LogP-0.19
Rot. Bonds8

About 3-[3-[[1-(3-aminopropyl)pyridin-1-ium-3-yl]methyl]imidazol-3-ium-1-yl]propan-1-amine

3-[3-[[1-(3-aminopropyl)pyridin-1-ium-3-yl]methyl]imidazol-3-ium-1-yl]propan-1-amine (PubChem CID 139242308) has the molecular formula C15H25N5+2 and a molecular weight of 275.40 g/mol. Its IUPAC name is 3-[3-[[1-(3-aminopropyl)pyridin-1-ium-3-yl]methyl]imidazol-3-ium-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[3-[[1-(3-aminopropyl)pyridin-1-ium-3-yl]methyl]imidazol-3-ium-1-yl]propan-1-amine
PubChem CID139242308
Molecular FormulaC15H25N5+2
Molecular Weight275.40 g/mol
Exact Mass275.21
IUPAC Name3-[3-[[1-(3-aminopropyl)pyridin-1-ium-3-yl]methyl]imidazol-3-ium-1-yl]propan-1-amine
SMILESNCCCn1cc[n+](Cc2ccc[n+](CCCN)c2)c1
InChIInChI=1S/C15H25N5/c16-5-2-8-18-7-1-4-15(12-18)13-20-11-10-19(14-20)9-3-6-17/h1,4,7,10-12,14H,2-3,5-6,8-9,13,16-17H2/q+2
InChIKeyJPOPGMDAIGJXGM-UHFFFAOYSA-N
XLogP-0.19
TPSA64.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-benzylimidazol-3-ium-1-yl)propan-1-amine;3-(3-ethylimidazol-1-ium-1-yl)propan-1-amine;dibromide
CID 159249638
4-(3-benzylimidazol-3-ium-1-yl)butan-1-amine bromide
CID 87121283
1-benzyl-3-heptylimidazol-1-ium
CID 87809088
1-benzyl-3-pentadecylimidazol-1-ium
CID 87812078
1-benzyl-3-propylimidazol-1-ium
CID 87808190
16-[3-[11-[1-(16-aminohexadecyl)pyridin-1-ium-3-yl]undecyl]pyridin-1-ium-1-yl]hexadecan-1-amine
CID 24752806
2-[3-(3-aminopropyl)imidazol-3-ium-1-yl]ethanethiol bromide
CID 126664879
1-propyl-3-[[4-[(3-propylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium
CID 139081696
1-benzyl-3-butylimidazol-1-ium;trifluoromethanesulfonate
CID 171853577
1-[(4-chlorophenyl)methyl]-3-octylimidazol-1-ium bromide
CID 88794670
1-butyl-3-[[10-[(3-butylimidazol-1-ium-1-yl)methyl]anthracen-9-yl]methyl]imidazol-3-ium
CID 102468298
1-heptyl-3-(4-phenylbutyl)imidazol-1-ium chloride
CID 23182143

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-(3-aminopropyl)pyridin-1-ium-3-yl]methyl]imidazol-3-ium-1-yl]propan-1-amine?
The IUPAC name of 3-[3-[[1-(3-aminopropyl)pyridin-1-ium-3-yl]methyl]imidazol-3-ium-1-yl]propan-1-amine (CID 139242308) is 3-[3-[[1-(3-aminopropyl)pyridin-1-ium-3-yl]methyl]imidazol-3-ium-1-yl]propan-1-amine.
What is the SMILES notation for 3-[3-[[1-(3-aminopropyl)pyridin-1-ium-3-yl]methyl]imidazol-3-ium-1-yl]propan-1-amine?
The canonical SMILES for 3-[3-[[1-(3-aminopropyl)pyridin-1-ium-3-yl]methyl]imidazol-3-ium-1-yl]propan-1-amine is NCCCn1cc[n+](Cc2ccc[n+](CCCN)c2)c1.
What is the InChIKey of 3-[3-[[1-(3-aminopropyl)pyridin-1-ium-3-yl]methyl]imidazol-3-ium-1-yl]propan-1-amine?
The InChIKey is JPOPGMDAIGJXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5/c16-5-2-8-18-7-1-4-15(12-18)13-20-11-10-19(14-20)9-3-6-17/h1,4,7,10-12,14H,2-3,5-6,8-9,13,16-17H2/q+2.
What are the key properties of 3-[3-[[1-(3-aminopropyl)pyridin-1-ium-3-yl]methyl]imidazol-3-ium-1-yl]propan-1-amine?
3-[3-[[1-(3-aminopropyl)pyridin-1-ium-3-yl]methyl]imidazol-3-ium-1-yl]propan-1-amine has a molecular weight of 275.40 g/mol, XLogP of -0.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-(3-aminopropyl)pyridin-1-ium-3-yl]methyl]imidazol-3-ium-1-yl]propan-1-amine is sourced from PubChem (CID 139242308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).