2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]ethyl methanesulfonate;2-[4-[2-[methyl(prop-2-ynyl)amino]propyl]phenoxy]ethyl methanesulfonate

C31H42N2O7S2 — CID 160587389

IUPAC2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]ethyl methanesulfonate;2-[4-[2-[methyl(prop-2-ynyl)amino]propyl]phenoxy]ethyl methanesulfonate
SMILESC#CCN(C)C(C)Cc1ccc(OCCOS(C)(=O)=O)cc1.C#CCN(CCOS(C)(=O)=O)C1CCc2ccccc21
InChIInChI=1S/C16H23NO4S.C15H19NO3S/c1-5-10-17(3)14(2)13-15-6-8-16(9-7-15)20-11-12-21-22(4,18)19;1-3-10-16(11-12-19-20(2,17)18)15-9-8-13-6-4-5-7-14(13)15/h1,6-9,14H,10-13H2,2-4H3;1,4-7,15H,8-12H2,2H3
InChIKeyRCOMVQMWBIMHAU-UHFFFAOYSA-N
MW618.82 g/mol
LogP3.12
Rot. Bonds15

About 2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]ethyl methanesulfonate;2-[4-[2-[methyl(prop-2-ynyl)amino]propyl]phenoxy]ethyl methanesulfonate

2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]ethyl methanesulfonate;2-[4-[2-[methyl(prop-2-ynyl)amino]propyl]phenoxy]ethyl methanesulfonate (PubChem CID 160587389) has the molecular formula C31H42N2O7S2 and a molecular weight of 618.82 g/mol. Its IUPAC name is 2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]ethyl methanesulfonate;2-[4-[2-[methyl(prop-2-ynyl)amino]propyl]phenoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]ethyl methanesulfonate;2-[4-[2-[methyl(prop-2-ynyl)amino]propyl]phenoxy]ethyl methanesulfonate
PubChem CID160587389
Molecular FormulaC31H42N2O7S2
Molecular Weight618.82 g/mol
Exact Mass618.24
IUPAC Name2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]ethyl methanesulfonate;2-[4-[2-[methyl(prop-2-ynyl)amino]propyl]phenoxy]ethyl methanesulfonate
SMILESC#CCN(C)C(C)Cc1ccc(OCCOS(C)(=O)=O)cc1.C#CCN(CCOS(C)(=O)=O)C1CCc2ccccc21
InChIInChI=1S/C16H23NO4S.C15H19NO3S/c1-5-10-17(3)14(2)13-15-6-8-16(9-7-15)20-11-12-21-22(4,18)19;1-3-10-16(11-12-19-20(2,17)18)15-9-8-13-6-4-5-7-14(13)15/h1,6-9,14H,10-13H2,2-4H3;1,4-7,15H,8-12H2,2H3
InChIKeyRCOMVQMWBIMHAU-UHFFFAOYSA-N
XLogP3.12
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.82
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]ethyl methanesulfonate;2-[4-[2-[methyl(prop-2-ynyl)amino]propyl]phenoxy]ethyl methanesulfonate?
The IUPAC name of 2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]ethyl methanesulfonate;2-[4-[2-[methyl(prop-2-ynyl)amino]propyl]phenoxy]ethyl methanesulfonate (CID 160587389) is 2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]ethyl methanesulfonate;2-[4-[2-[methyl(prop-2-ynyl)amino]propyl]phenoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]ethyl methanesulfonate;2-[4-[2-[methyl(prop-2-ynyl)amino]propyl]phenoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]ethyl methanesulfonate;2-[4-[2-[methyl(prop-2-ynyl)amino]propyl]phenoxy]ethyl methanesulfonate is C#CCN(C)C(C)Cc1ccc(OCCOS(C)(=O)=O)cc1.C#CCN(CCOS(C)(=O)=O)C1CCc2ccccc21.
What is the InChIKey of 2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]ethyl methanesulfonate;2-[4-[2-[methyl(prop-2-ynyl)amino]propyl]phenoxy]ethyl methanesulfonate?
The InChIKey is RCOMVQMWBIMHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S.C15H19NO3S/c1-5-10-17(3)14(2)13-15-6-8-16(9-7-15)20-11-12-21-22(4,18)19;1-3-10-16(11-12-19-20(2,17)18)15-9-8-13-6-4-5-7-14(13)15/h1,6-9,14H,10-13H2,2-4H3;1,4-7,15H,8-12H2,2H3.
What are the key properties of 2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]ethyl methanesulfonate;2-[4-[2-[methyl(prop-2-ynyl)amino]propyl]phenoxy]ethyl methanesulfonate?
2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]ethyl methanesulfonate;2-[4-[2-[methyl(prop-2-ynyl)amino]propyl]phenoxy]ethyl methanesulfonate has a molecular weight of 618.82 g/mol, XLogP of 3.12, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]ethyl methanesulfonate;2-[4-[2-[methyl(prop-2-ynyl)amino]propyl]phenoxy]ethyl methanesulfonate is sourced from PubChem (CID 160587389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).