3-[1-[[1-[2-[N-[2-[4-[(1-butylpiperidin-1-ium-1-yl)methyl]triazol-1-yl]ethyl]-4-methylanilino]ethyl]triazol-4-yl]methyl]piperidin-1-ium-1-yl]propane-1-sulfonic acid

C34H57N9O3S+2 — CID 121357241

IUPAC3-[1-[[1-[2-[N-[2-[4-[(1-butylpiperidin-1-ium-1-yl)methyl]triazol-1-yl]ethyl]-4-methylanilino]ethyl]triazol-4-yl]methyl]piperidin-1-ium-1-yl]propane-1-sulfonic acid
SMILESCCCC[N+]1(Cc2cn(CCN(CCn3cc(C[N+]4(CCCS(=O)(=O)O)CCCCC4)nn3)c3ccc(C)cc3)nn2)CCCCC1
InChIInChI=1S/C34H56N9O3S/c1-3-4-20-42(21-7-5-8-22-42)29-32-27-40(37-35-32)18-16-39(34-14-12-31(2)13-15-34)17-19-41-28-33(36-38-41)30-43(23-9-6-10-24-43)25-11-26-47(44,45)46/h12-15,27-28H,3-11,16-26,29-30H2,1-2H3/q+1/p+1
InChIKeyKYFRHVHLBUCTMU-UHFFFAOYSA-O
MW671.96 g/mol
LogP4.46
Rot. Bonds18

About 3-[1-[[1-[2-[N-[2-[4-[(1-butylpiperidin-1-ium-1-yl)methyl]triazol-1-yl]ethyl]-4-methylanilino]ethyl]triazol-4-yl]methyl]piperidin-1-ium-1-yl]propane-1-sulfonic acid

3-[1-[[1-[2-[N-[2-[4-[(1-butylpiperidin-1-ium-1-yl)methyl]triazol-1-yl]ethyl]-4-methylanilino]ethyl]triazol-4-yl]methyl]piperidin-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 121357241) has the molecular formula C34H57N9O3S+2 and a molecular weight of 671.96 g/mol. Its IUPAC name is 3-[1-[[1-[2-[N-[2-[4-[(1-butylpiperidin-1-ium-1-yl)methyl]triazol-1-yl]ethyl]-4-methylanilino]ethyl]triazol-4-yl]methyl]piperidin-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[1-[[1-[2-[N-[2-[4-[(1-butylpiperidin-1-ium-1-yl)methyl]triazol-1-yl]ethyl]-4-methylanilino]ethyl]triazol-4-yl]methyl]piperidin-1-ium-1-yl]propane-1-sulfonic acid
PubChem CID121357241
Molecular FormulaC34H57N9O3S+2
Molecular Weight671.96 g/mol
Exact Mass671.43
IUPAC Name3-[1-[[1-[2-[N-[2-[4-[(1-butylpiperidin-1-ium-1-yl)methyl]triazol-1-yl]ethyl]-4-methylanilino]ethyl]triazol-4-yl]methyl]piperidin-1-ium-1-yl]propane-1-sulfonic acid
SMILESCCCC[N+]1(Cc2cn(CCN(CCn3cc(C[N+]4(CCCS(=O)(=O)O)CCCCC4)nn3)c3ccc(C)cc3)nn2)CCCCC1
InChIInChI=1S/C34H56N9O3S/c1-3-4-20-42(21-7-5-8-22-42)29-32-27-40(37-35-32)18-16-39(34-14-12-31(2)13-15-34)17-19-41-28-33(36-38-41)30-43(23-9-6-10-24-43)25-11-26-47(44,45)46/h12-15,27-28H,3-11,16-26,29-30H2,1-2H3/q+1/p+1
InChIKeyKYFRHVHLBUCTMU-UHFFFAOYSA-O
XLogP4.46
TPSA119.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.96
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[1-[2-[N-[2-[4-[(1-butylpiperidin-1-ium-1-yl)methyl]triazol-1-yl]ethyl]-4-methylanilino]ethyl]triazol-4-yl]methyl]piperidin-1-ium-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[1-[[1-[2-[N-[2-[4-[(1-butylpiperidin-1-ium-1-yl)methyl]triazol-1-yl]ethyl]-4-methylanilino]ethyl]triazol-4-yl]methyl]piperidin-1-ium-1-yl]propane-1-sulfonic acid (CID 121357241) is 3-[1-[[1-[2-[N-[2-[4-[(1-butylpiperidin-1-ium-1-yl)methyl]triazol-1-yl]ethyl]-4-methylanilino]ethyl]triazol-4-yl]methyl]piperidin-1-ium-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[1-[[1-[2-[N-[2-[4-[(1-butylpiperidin-1-ium-1-yl)methyl]triazol-1-yl]ethyl]-4-methylanilino]ethyl]triazol-4-yl]methyl]piperidin-1-ium-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[1-[[1-[2-[N-[2-[4-[(1-butylpiperidin-1-ium-1-yl)methyl]triazol-1-yl]ethyl]-4-methylanilino]ethyl]triazol-4-yl]methyl]piperidin-1-ium-1-yl]propane-1-sulfonic acid is CCCC[N+]1(Cc2cn(CCN(CCn3cc(C[N+]4(CCCS(=O)(=O)O)CCCCC4)nn3)c3ccc(C)cc3)nn2)CCCCC1.
What is the InChIKey of 3-[1-[[1-[2-[N-[2-[4-[(1-butylpiperidin-1-ium-1-yl)methyl]triazol-1-yl]ethyl]-4-methylanilino]ethyl]triazol-4-yl]methyl]piperidin-1-ium-1-yl]propane-1-sulfonic acid?
The InChIKey is KYFRHVHLBUCTMU-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H56N9O3S/c1-3-4-20-42(21-7-5-8-22-42)29-32-27-40(37-35-32)18-16-39(34-14-12-31(2)13-15-34)17-19-41-28-33(36-38-41)30-43(23-9-6-10-24-43)25-11-26-47(44,45)46/h12-15,27-28H,3-11,16-26,29-30H2,1-2H3/q+1/p+1.
What are the key properties of 3-[1-[[1-[2-[N-[2-[4-[(1-butylpiperidin-1-ium-1-yl)methyl]triazol-1-yl]ethyl]-4-methylanilino]ethyl]triazol-4-yl]methyl]piperidin-1-ium-1-yl]propane-1-sulfonic acid?
3-[1-[[1-[2-[N-[2-[4-[(1-butylpiperidin-1-ium-1-yl)methyl]triazol-1-yl]ethyl]-4-methylanilino]ethyl]triazol-4-yl]methyl]piperidin-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 671.96 g/mol, XLogP of 4.46, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[1-[2-[N-[2-[4-[(1-butylpiperidin-1-ium-1-yl)methyl]triazol-1-yl]ethyl]-4-methylanilino]ethyl]triazol-4-yl]methyl]piperidin-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 121357241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).