3-acetamidopropyl-dimethyl-[[1-[[(2S)-pyrrolidin-2-yl]methyl]triazol-4-yl]methyl]azanium

C15H29N6O+ — CID 134959534

IUPAC3-acetamidopropyl-dimethyl-[[1-[[(2S)-pyrrolidin-2-yl]methyl]triazol-4-yl]methyl]azanium
SMILESCC(=O)NCCC[N+](C)(C)Cc1cn(C[C@@H]2CCCN2)nn1
InChIInChI=1S/C15H28N6O/c1-13(22)16-8-5-9-21(2,3)12-15-11-20(19-18-15)10-14-6-4-7-17-14/h11,14,17H,4-10,12H2,1-3H3/p+1/t14-/m0/s1
InChIKeyKELTYZALPWQKGU-AWEZNQCLSA-O
MW309.44 g/mol
LogP0.13
Rot. Bonds8

About 3-acetamidopropyl-dimethyl-[[1-[[(2S)-pyrrolidin-2-yl]methyl]triazol-4-yl]methyl]azanium

3-acetamidopropyl-dimethyl-[[1-[[(2S)-pyrrolidin-2-yl]methyl]triazol-4-yl]methyl]azanium (PubChem CID 134959534) has the molecular formula C15H29N6O+ and a molecular weight of 309.44 g/mol. Its IUPAC name is 3-acetamidopropyl-dimethyl-[[1-[[(2S)-pyrrolidin-2-yl]methyl]triazol-4-yl]methyl]azanium.

Molecular Properties

Compound Name3-acetamidopropyl-dimethyl-[[1-[[(2S)-pyrrolidin-2-yl]methyl]triazol-4-yl]methyl]azanium
PubChem CID134959534
Molecular FormulaC15H29N6O+
Molecular Weight309.44 g/mol
Exact Mass309.24
IUPAC Name3-acetamidopropyl-dimethyl-[[1-[[(2S)-pyrrolidin-2-yl]methyl]triazol-4-yl]methyl]azanium
SMILESCC(=O)NCCC[N+](C)(C)Cc1cn(C[C@@H]2CCCN2)nn1
InChIInChI=1S/C15H28N6O/c1-13(22)16-8-5-9-21(2,3)12-15-11-20(19-18-15)10-14-6-4-7-17-14/h11,14,17H,4-10,12H2,1-3H3/p+1/t14-/m0/s1
InChIKeyKELTYZALPWQKGU-AWEZNQCLSA-O
XLogP0.13
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-ethyltriazol-1-yl)methyl]piperidine
CID 115019973
1-[[(2R)-pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 98042456
N-butylacetamide;pyrrolidin-2-ylmethanol
CID 144581218
methyl 1-(piperidin-2-ylmethyl)pyrazole-4-carboxylate
CID 84735437
N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-1-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide
CID 138057231
N-[2-(4-ethyltriazol-1-yl)ethyl]acetamide
CID 118975386
2-[(1-ethyltriazol-4-yl)methyl]piperidine
CID 115020003
N-[(1R,2R)-2-[[4-(3-hydroxypropyl)triazol-1-yl]methyl]cyclopentyl]acetamide
CID 154767131
(3R,4S,6R)-N-(2-acetamidoethyl)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942459
(3S,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162917404
4-cyclopropyl-1-(pyrrolidin-2-ylmethyl)pyrazole
CID 84733041
N-[2-[(1S,2S)-2-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]acetamide
CID 59371557

Frequently Asked Questions

What is the IUPAC name of 3-acetamidopropyl-dimethyl-[[1-[[(2S)-pyrrolidin-2-yl]methyl]triazol-4-yl]methyl]azanium?
The IUPAC name of 3-acetamidopropyl-dimethyl-[[1-[[(2S)-pyrrolidin-2-yl]methyl]triazol-4-yl]methyl]azanium (CID 134959534) is 3-acetamidopropyl-dimethyl-[[1-[[(2S)-pyrrolidin-2-yl]methyl]triazol-4-yl]methyl]azanium.
What is the SMILES notation for 3-acetamidopropyl-dimethyl-[[1-[[(2S)-pyrrolidin-2-yl]methyl]triazol-4-yl]methyl]azanium?
The canonical SMILES for 3-acetamidopropyl-dimethyl-[[1-[[(2S)-pyrrolidin-2-yl]methyl]triazol-4-yl]methyl]azanium is CC(=O)NCCC[N+](C)(C)Cc1cn(C[C@@H]2CCCN2)nn1.
What is the InChIKey of 3-acetamidopropyl-dimethyl-[[1-[[(2S)-pyrrolidin-2-yl]methyl]triazol-4-yl]methyl]azanium?
The InChIKey is KELTYZALPWQKGU-AWEZNQCLSA-O. The full InChI is InChI=1S/C15H28N6O/c1-13(22)16-8-5-9-21(2,3)12-15-11-20(19-18-15)10-14-6-4-7-17-14/h11,14,17H,4-10,12H2,1-3H3/p+1/t14-/m0/s1.
What are the key properties of 3-acetamidopropyl-dimethyl-[[1-[[(2S)-pyrrolidin-2-yl]methyl]triazol-4-yl]methyl]azanium?
3-acetamidopropyl-dimethyl-[[1-[[(2S)-pyrrolidin-2-yl]methyl]triazol-4-yl]methyl]azanium has a molecular weight of 309.44 g/mol, XLogP of 0.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamidopropyl-dimethyl-[[1-[[(2S)-pyrrolidin-2-yl]methyl]triazol-4-yl]methyl]azanium is sourced from PubChem (CID 134959534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).