1-[4,5-dimethoxy-2-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]-N-methylmethanamine

C15H17N3O4S2 — CID 59270325

IUPAC1-[4,5-dimethoxy-2-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]-N-methylmethanamine
SMILESCNCc1cc(OC)c(OC)cc1SSc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O4S2/c1-16-9-10-7-12(21-2)13(22-3)8-14(10)23-24-15-11(18(19)20)5-4-6-17-15/h4-8,16H,9H2,1-3H3
InChIKeyJACUBZGTCCSDFW-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.53
Rot. Bonds8

About 1-[4,5-dimethoxy-2-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]-N-methylmethanamine

1-[4,5-dimethoxy-2-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]-N-methylmethanamine (PubChem CID 59270325) has the molecular formula C15H17N3O4S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-[4,5-dimethoxy-2-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4,5-dimethoxy-2-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]-N-methylmethanamine
PubChem CID59270325
Molecular FormulaC15H17N3O4S2
Molecular Weight367.45 g/mol
Exact Mass367.07
IUPAC Name1-[4,5-dimethoxy-2-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]-N-methylmethanamine
SMILESCNCc1cc(OC)c(OC)cc1SSc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O4S2/c1-16-9-10-7-12(21-2)13(22-3)8-14(10)23-24-15-11(18(19)20)5-4-6-17-15/h4-8,16H,9H2,1-3H3
InChIKeyJACUBZGTCCSDFW-UHFFFAOYSA-N
XLogP3.53
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4,5-dimethoxy-2-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[4,5-dimethoxy-2-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]-N-methylmethanamine (CID 59270325) is 1-[4,5-dimethoxy-2-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4,5-dimethoxy-2-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4,5-dimethoxy-2-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]-N-methylmethanamine is CNCc1cc(OC)c(OC)cc1SSc1ncccc1[N+](=O)[O-].
What is the InChIKey of 1-[4,5-dimethoxy-2-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]-N-methylmethanamine?
The InChIKey is JACUBZGTCCSDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S2/c1-16-9-10-7-12(21-2)13(22-3)8-14(10)23-24-15-11(18(19)20)5-4-6-17-15/h4-8,16H,9H2,1-3H3.
What are the key properties of 1-[4,5-dimethoxy-2-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]-N-methylmethanamine?
1-[4,5-dimethoxy-2-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]-N-methylmethanamine has a molecular weight of 367.45 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5-dimethoxy-2-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 59270325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).