triazanium;7-(6-chloro-3-pyridinyl)heptylazanium;methanesulfonate

C16H44ClN5O12S4 — CID 139621052

IUPACtriazanium;7-(6-chloro-3-pyridinyl)heptylazanium;methanesulfonate
SMILESCS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].[NH3+]CCCCCCCc1ccc(Cl)nc1.[NH4+].[NH4+].[NH4+]
InChIInChI=1S/C12H19ClN2.4CH4O3S.3H3N/c13-12-8-7-11(10-15-12)6-4-2-1-3-5-9-14;4*1-5(2,3)4;;;/h7-8,10H,1-6,9,14H2;4*1H3,(H,2,3,4);3*1H3
InChIKeyUEPRQMLSDZHBGC-UHFFFAOYSA-N
MW662.27 g/mol
LogP0.24
Rot. Bonds7

About triazanium;7-(6-chloro-3-pyridinyl)heptylazanium;methanesulfonate

triazanium;7-(6-chloro-3-pyridinyl)heptylazanium;methanesulfonate (PubChem CID 139621052) has the molecular formula C16H44ClN5O12S4 and a molecular weight of 662.27 g/mol. Its IUPAC name is triazanium;7-(6-chloro-3-pyridinyl)heptylazanium;methanesulfonate.

Molecular Properties

Compound Nametriazanium;7-(6-chloro-3-pyridinyl)heptylazanium;methanesulfonate
PubChem CID139621052
Molecular FormulaC16H44ClN5O12S4
Molecular Weight662.27 g/mol
Exact Mass661.16
IUPAC Nametriazanium;7-(6-chloro-3-pyridinyl)heptylazanium;methanesulfonate
SMILESCS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].[NH3+]CCCCCCCc1ccc(Cl)nc1.[NH4+].[NH4+].[NH4+]
InChIInChI=1S/C12H19ClN2.4CH4O3S.3H3N/c13-12-8-7-11(10-15-12)6-4-2-1-3-5-9-14;4*1-5(2,3)4;;;/h7-8,10H,1-6,9,14H2;4*1H3,(H,2,3,4);3*1H3
InChIKeyUEPRQMLSDZHBGC-UHFFFAOYSA-N
XLogP0.24
TPSA378.83 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.27
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-(10,10,10-trifluorodecyl)pyridine
CID 152535807
3-(6-chloro-3-pyridinyl)propan-1-amine
CID 55266359
5-(tert-butylsulfonylmethyl)-2-chloropyridine
CID 158112279
(6-chloro-3-pyridinyl)methyl-isocyanoimino-methyl-oxo-λ6-sulfane
CID 59721585
1-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfonylpiperazine
CID 35150863
[4-(6-chloro-3-pyridinyl)-2-methylbutan-2-yl]-hydroxy-dimethylsilane
CID 89348103
2-[2-(6-chloro-3-pyridinyl)ethyl]-1-imino-3,4-dimethyl-3H-1,2-thiazole
CID 151454471
N-[2-(6-chloro-3-pyridinyl)ethyl]methanimine
CID 174856030
5-[4-(6-chloro-3-pyridinyl)butylamino]-5-oxopentanoic acid
CID 123511597
1-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 109390978
4-[(6-chloro-3-pyridinyl)methyl]-1-methylpyrrolidin-2-one
CID 178122073
2-chloro-5-(iodomethyl)pyridine
CID 11149463

Frequently Asked Questions

What is the IUPAC name of triazanium;7-(6-chloro-3-pyridinyl)heptylazanium;methanesulfonate?
The IUPAC name of triazanium;7-(6-chloro-3-pyridinyl)heptylazanium;methanesulfonate (CID 139621052) is triazanium;7-(6-chloro-3-pyridinyl)heptylazanium;methanesulfonate.
What is the SMILES notation for triazanium;7-(6-chloro-3-pyridinyl)heptylazanium;methanesulfonate?
The canonical SMILES for triazanium;7-(6-chloro-3-pyridinyl)heptylazanium;methanesulfonate is CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].[NH3+]CCCCCCCc1ccc(Cl)nc1.[NH4+].[NH4+].[NH4+].
What is the InChIKey of triazanium;7-(6-chloro-3-pyridinyl)heptylazanium;methanesulfonate?
The InChIKey is UEPRQMLSDZHBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2.4CH4O3S.3H3N/c13-12-8-7-11(10-15-12)6-4-2-1-3-5-9-14;4*1-5(2,3)4;;;/h7-8,10H,1-6,9,14H2;4*1H3,(H,2,3,4);3*1H3.
What are the key properties of triazanium;7-(6-chloro-3-pyridinyl)heptylazanium;methanesulfonate?
triazanium;7-(6-chloro-3-pyridinyl)heptylazanium;methanesulfonate has a molecular weight of 662.27 g/mol, XLogP of 0.24, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for triazanium;7-(6-chloro-3-pyridinyl)heptylazanium;methanesulfonate is sourced from PubChem (CID 139621052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).