(2S,5R)-2-benzyl-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride

C17H22ClNO4 — CID 76903488

IUPAC(2S,5R)-2-benzyl-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride
SMILESO=C1OC2(CCCCC2)O[C@@]12C[C@H](Cc1ccccc1)[NH2+]O2.[Cl-]
InChIInChI=1S/C17H21NO4.ClH/c19-15-17(21-16(20-15)9-5-2-6-10-16)12-14(18-22-17)11-13-7-3-1-4-8-13;/h1,3-4,7-8,14,18H,2,5-6,9-12H2;1H/t14-,17+;/m0./s1
InChIKeyWKWPNTAZQPWEDQ-SQQLFYIASA-N
MW339.82 g/mol
LogP-1.57
Rot. Bonds2

About (2S,5R)-2-benzyl-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride

(2S,5R)-2-benzyl-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride (PubChem CID 76903488) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is (2S,5R)-2-benzyl-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride.

Molecular Properties

Compound Name(2S,5R)-2-benzyl-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride
PubChem CID76903488
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Name(2S,5R)-2-benzyl-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride
SMILESO=C1OC2(CCCCC2)O[C@@]12C[C@H](Cc1ccccc1)[NH2+]O2.[Cl-]
InChIInChI=1S/C17H21NO4.ClH/c19-15-17(21-16(20-15)9-5-2-6-10-16)12-14(18-22-17)11-13-7-3-1-4-8-13;/h1,3-4,7-8,14,18H,2,5-6,9-12H2;1H/t14-,17+;/m0./s1
InChIKeyWKWPNTAZQPWEDQ-SQQLFYIASA-N
XLogP-1.57
TPSA61.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 5-1.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-benzyl-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride?
The IUPAC name of (2S,5R)-2-benzyl-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride (CID 76903488) is (2S,5R)-2-benzyl-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride.
What is the SMILES notation for (2S,5R)-2-benzyl-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride?
The canonical SMILES for (2S,5R)-2-benzyl-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride is O=C1OC2(CCCCC2)O[C@@]12C[C@H](Cc1ccccc1)[NH2+]O2.[Cl-].
What is the InChIKey of (2S,5R)-2-benzyl-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride?
The InChIKey is WKWPNTAZQPWEDQ-SQQLFYIASA-N. The full InChI is InChI=1S/C17H21NO4.ClH/c19-15-17(21-16(20-15)9-5-2-6-10-16)12-14(18-22-17)11-13-7-3-1-4-8-13;/h1,3-4,7-8,14,18H,2,5-6,9-12H2;1H/t14-,17+;/m0./s1.
What are the key properties of (2S,5R)-2-benzyl-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride?
(2S,5R)-2-benzyl-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride has a molecular weight of 339.82 g/mol, XLogP of -1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-benzyl-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride is sourced from PubChem (CID 76903488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).