2-[2-[[6-(3-methoxypropylamino)-4-methyl-2-pyridinyl]-methylamino]ethylsulfonyl]ethyl hydrogen sulfate

C15H27N3O7S2 — CID 59847282

IUPAC2-[2-[[6-(3-methoxypropylamino)-4-methyl-2-pyridinyl]-methylamino]ethylsulfonyl]ethyl hydrogen sulfate
SMILESCOCCCNc1cc(C)cc(N(C)CCS(=O)(=O)CCOS(=O)(=O)O)n1
InChIInChI=1S/C15H27N3O7S2/c1-13-11-14(16-5-4-7-24-3)17-15(12-13)18(2)6-9-26(19,20)10-8-25-27(21,22)23/h11-12H,4-10H2,1-3H3,(H,16,17)(H,21,22,23)
InChIKeyMDCKTWNPQDHQMT-UHFFFAOYSA-N
MW425.53 g/mol
LogP0.51
Rot. Bonds13

About 2-[2-[[6-(3-methoxypropylamino)-4-methyl-2-pyridinyl]-methylamino]ethylsulfonyl]ethyl hydrogen sulfate

2-[2-[[6-(3-methoxypropylamino)-4-methyl-2-pyridinyl]-methylamino]ethylsulfonyl]ethyl hydrogen sulfate (PubChem CID 59847282) has the molecular formula C15H27N3O7S2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-[2-[[6-(3-methoxypropylamino)-4-methyl-2-pyridinyl]-methylamino]ethylsulfonyl]ethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[2-[[6-(3-methoxypropylamino)-4-methyl-2-pyridinyl]-methylamino]ethylsulfonyl]ethyl hydrogen sulfate
PubChem CID59847282
Molecular FormulaC15H27N3O7S2
Molecular Weight425.53 g/mol
Exact Mass425.13
IUPAC Name2-[2-[[6-(3-methoxypropylamino)-4-methyl-2-pyridinyl]-methylamino]ethylsulfonyl]ethyl hydrogen sulfate
SMILESCOCCCNc1cc(C)cc(N(C)CCS(=O)(=O)CCOS(=O)(=O)O)n1
InChIInChI=1S/C15H27N3O7S2/c1-13-11-14(16-5-4-7-24-3)17-15(12-13)18(2)6-9-26(19,20)10-8-25-27(21,22)23/h11-12H,4-10H2,1-3H3,(H,16,17)(H,21,22,23)
InChIKeyMDCKTWNPQDHQMT-UHFFFAOYSA-N
XLogP0.51
TPSA135.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-(3-methoxypropylamino)-4-methyl-2-pyridinyl]-methylamino]ethylsulfonyl]ethyl hydrogen sulfate?
The IUPAC name of 2-[2-[[6-(3-methoxypropylamino)-4-methyl-2-pyridinyl]-methylamino]ethylsulfonyl]ethyl hydrogen sulfate (CID 59847282) is 2-[2-[[6-(3-methoxypropylamino)-4-methyl-2-pyridinyl]-methylamino]ethylsulfonyl]ethyl hydrogen sulfate.
What is the SMILES notation for 2-[2-[[6-(3-methoxypropylamino)-4-methyl-2-pyridinyl]-methylamino]ethylsulfonyl]ethyl hydrogen sulfate?
The canonical SMILES for 2-[2-[[6-(3-methoxypropylamino)-4-methyl-2-pyridinyl]-methylamino]ethylsulfonyl]ethyl hydrogen sulfate is COCCCNc1cc(C)cc(N(C)CCS(=O)(=O)CCOS(=O)(=O)O)n1.
What is the InChIKey of 2-[2-[[6-(3-methoxypropylamino)-4-methyl-2-pyridinyl]-methylamino]ethylsulfonyl]ethyl hydrogen sulfate?
The InChIKey is MDCKTWNPQDHQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O7S2/c1-13-11-14(16-5-4-7-24-3)17-15(12-13)18(2)6-9-26(19,20)10-8-25-27(21,22)23/h11-12H,4-10H2,1-3H3,(H,16,17)(H,21,22,23).
What are the key properties of 2-[2-[[6-(3-methoxypropylamino)-4-methyl-2-pyridinyl]-methylamino]ethylsulfonyl]ethyl hydrogen sulfate?
2-[2-[[6-(3-methoxypropylamino)-4-methyl-2-pyridinyl]-methylamino]ethylsulfonyl]ethyl hydrogen sulfate has a molecular weight of 425.53 g/mol, XLogP of 0.51, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-(3-methoxypropylamino)-4-methyl-2-pyridinyl]-methylamino]ethylsulfonyl]ethyl hydrogen sulfate is sourced from PubChem (CID 59847282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).