[5-[[[4-(azaniumylmethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-3-hydroxy-2-methyl-4-pyridinyl]methylazanium

C16H24N4O2S2+2 — CID 7037586

IUPAC[5-[[[4-(azaniumylmethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-3-hydroxy-2-methyl-4-pyridinyl]methylazanium
SMILESCc1ncc(CSSCc2cnc(C)c(O)c2C[NH3+])c(C[NH3+])c1O
InChIInChI=1S/C16H22N4O2S2/c1-9-15(21)13(3-17)11(5-19-9)7-23-24-8-12-6-20-10(2)16(22)14(12)4-18/h5-6,21-22H,3-4,7-8,17-18H2,1-2H3/p+2
InChIKeyICRVGGMUHSQAEO-UHFFFAOYSA-P
MW368.53 g/mol
LogP1.07
Rot. Bonds7

About [5-[[[4-(azaniumylmethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-3-hydroxy-2-methyl-4-pyridinyl]methylazanium

[5-[[[4-(azaniumylmethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-3-hydroxy-2-methyl-4-pyridinyl]methylazanium (PubChem CID 7037586) has the molecular formula C16H24N4O2S2+2 and a molecular weight of 368.53 g/mol. Its IUPAC name is [5-[[[4-(azaniumylmethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-3-hydroxy-2-methyl-4-pyridinyl]methylazanium.

Molecular Properties

Compound Name[5-[[[4-(azaniumylmethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-3-hydroxy-2-methyl-4-pyridinyl]methylazanium
PubChem CID7037586
Molecular FormulaC16H24N4O2S2+2
Molecular Weight368.53 g/mol
Exact Mass368.13
IUPAC Name[5-[[[4-(azaniumylmethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-3-hydroxy-2-methyl-4-pyridinyl]methylazanium
SMILESCc1ncc(CSSCc2cnc(C)c(O)c2C[NH3+])c(C[NH3+])c1O
InChIInChI=1S/C16H22N4O2S2/c1-9-15(21)13(3-17)11(5-19-9)7-23-24-8-12-6-20-10(2)16(22)14(12)4-18/h5-6,21-22H,3-4,7-8,17-18H2,1-2H3/p+2
InChIKeyICRVGGMUHSQAEO-UHFFFAOYSA-P
XLogP1.07
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[[[4-(azaniumylmethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-3-hydroxy-2-methyl-4-pyridinyl]methylazanium?
The IUPAC name of [5-[[[4-(azaniumylmethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-3-hydroxy-2-methyl-4-pyridinyl]methylazanium (CID 7037586) is [5-[[[4-(azaniumylmethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-3-hydroxy-2-methyl-4-pyridinyl]methylazanium.
What is the SMILES notation for [5-[[[4-(azaniumylmethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-3-hydroxy-2-methyl-4-pyridinyl]methylazanium?
The canonical SMILES for [5-[[[4-(azaniumylmethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-3-hydroxy-2-methyl-4-pyridinyl]methylazanium is Cc1ncc(CSSCc2cnc(C)c(O)c2C[NH3+])c(C[NH3+])c1O.
What is the InChIKey of [5-[[[4-(azaniumylmethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-3-hydroxy-2-methyl-4-pyridinyl]methylazanium?
The InChIKey is ICRVGGMUHSQAEO-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H22N4O2S2/c1-9-15(21)13(3-17)11(5-19-9)7-23-24-8-12-6-20-10(2)16(22)14(12)4-18/h5-6,21-22H,3-4,7-8,17-18H2,1-2H3/p+2.
What are the key properties of [5-[[[4-(azaniumylmethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-3-hydroxy-2-methyl-4-pyridinyl]methylazanium?
[5-[[[4-(azaniumylmethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-3-hydroxy-2-methyl-4-pyridinyl]methylazanium has a molecular weight of 368.53 g/mol, XLogP of 1.07, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[[4-(azaniumylmethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-3-hydroxy-2-methyl-4-pyridinyl]methylazanium is sourced from PubChem (CID 7037586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).