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

C18H25N3O4S2 — CID 91182715

IUPAC1-[4,5-dimethoxy-2-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]-N-methylmethanamine;propane
SMILESCCC.CNCc1cc(OC)c(OC)cc1SSc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O4S2.C3H8/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;1-3-2/h4-8,16H,9H2,1-3H3;3H2,1-2H3
InChIKeyXNNKVAJMEIOURC-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.94
Rot. Bonds8

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

1-[4,5-dimethoxy-2-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]-N-methylmethanamine;propane (PubChem CID 91182715) has the molecular formula C18H25N3O4S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-[4,5-dimethoxy-2-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]-N-methylmethanamine;propane.

Molecular Properties

Compound Name1-[4,5-dimethoxy-2-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]-N-methylmethanamine;propane
PubChem CID91182715
Molecular FormulaC18H25N3O4S2
Molecular Weight411.55 g/mol
Exact Mass411.13
IUPAC Name1-[4,5-dimethoxy-2-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]-N-methylmethanamine;propane
SMILESCCC.CNCc1cc(OC)c(OC)cc1SSc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O4S2.C3H8/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;1-3-2/h4-8,16H,9H2,1-3H3;3H2,1-2H3
InChIKeyXNNKVAJMEIOURC-UHFFFAOYSA-N
XLogP4.94
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.94
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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Related Compounds

1-[4,5-dimethoxy-2-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]-N-methylmethanamine
CID 59270325
3-[[2,3,4-trimethoxy-6-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]methylamino]butan-2-one
CID 59270196
2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-nitropyridine
CID 47458840
3-nitro-2-[(3-nitro-2-pyridinyl)trisulfanyl]pyridine
CID 18670954
2-(2-methoxyethylsulfanyl)-3-nitropyridine
CID 133275081
2-(4-methoxyphenyl)sulfanyl-3-nitropyridine
CID 10563412
2-(3-chloro-2-methylpropyl)sulfanyl-3-nitropyridine
CID 66103569
N-(4,5-dimethoxy-2-methylphenyl)-3-nitropyridin-2-amine
CID 40677036
1-(3-methoxy-4-nitrophenyl)-N-methylmethanamine
CID 62114292
3-nitro-2-[2-[[2-[(3-nitro-2-pyridinyl)oxy]phenyl]disulfanyl]phenoxy]pyridine
CID 618978
3-nitro-2-octylsulfanylpyridine
CID 174979790
1-(4,5-dimethoxy-2-nitrophenyl)-N-methylbutan-2-amine
CID 83007872

Frequently Asked Questions

What is the IUPAC name of 1-[4,5-dimethoxy-2-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]-N-methylmethanamine;propane?
The IUPAC name of 1-[4,5-dimethoxy-2-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]-N-methylmethanamine;propane (CID 91182715) is 1-[4,5-dimethoxy-2-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]-N-methylmethanamine;propane.
What is the SMILES notation for 1-[4,5-dimethoxy-2-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]-N-methylmethanamine;propane?
The canonical SMILES for 1-[4,5-dimethoxy-2-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]-N-methylmethanamine;propane is CCC.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;propane?
The InChIKey is XNNKVAJMEIOURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S2.C3H8/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;1-3-2/h4-8,16H,9H2,1-3H3;3H2,1-2H3.
What are the key properties of 1-[4,5-dimethoxy-2-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]-N-methylmethanamine;propane?
1-[4,5-dimethoxy-2-[(3-nitro-2-pyridinyl)disulfanyl]phenyl]-N-methylmethanamine;propane has a molecular weight of 411.55 g/mol, XLogP of 4.94, 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;propane is sourced from PubChem (CID 91182715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).