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

C14H18ClNO4S — CID 76903502

IUPAC(2R,5R)-2-thiophen-2-yl-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride
SMILESO=C1OC2(CCCCC2)O[C@@]12C[C@H](c1cccs1)[NH2+]O2.[Cl-]
InChIInChI=1S/C14H17NO4S.ClH/c16-12-14(18-13(17-12)6-2-1-3-7-13)9-10(15-19-14)11-5-4-8-20-11;/h4-5,8,10,15H,1-3,6-7,9H2;1H/t10-,14-;/m1./s1
InChIKeyIOCPJYROGVPJAL-BWTUWSSMSA-N
MW331.82 g/mol
LogP-1.38
Rot. Bonds1

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

(2R,5R)-2-thiophen-2-yl-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride (PubChem CID 76903502) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is (2R,5R)-2-thiophen-2-yl-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride.

Molecular Properties

Compound Name(2R,5R)-2-thiophen-2-yl-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride
PubChem CID76903502
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name(2R,5R)-2-thiophen-2-yl-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride
SMILESO=C1OC2(CCCCC2)O[C@@]12C[C@H](c1cccs1)[NH2+]O2.[Cl-]
InChIInChI=1S/C14H17NO4S.ClH/c16-12-14(18-13(17-12)6-2-1-3-7-13)9-10(15-19-14)11-5-4-8-20-11;/h4-5,8,10,15H,1-3,6-7,9H2;1H/t10-,14-;/m1./s1
InChIKeyIOCPJYROGVPJAL-BWTUWSSMSA-N
XLogP-1.38
TPSA61.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 5-1.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-thiophen-2-yl-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride?
The IUPAC name of (2R,5R)-2-thiophen-2-yl-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride (CID 76903502) is (2R,5R)-2-thiophen-2-yl-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride.
What is the SMILES notation for (2R,5R)-2-thiophen-2-yl-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride?
The canonical SMILES for (2R,5R)-2-thiophen-2-yl-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride is O=C1OC2(CCCCC2)O[C@@]12C[C@H](c1cccs1)[NH2+]O2.[Cl-].
What is the InChIKey of (2R,5R)-2-thiophen-2-yl-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride?
The InChIKey is IOCPJYROGVPJAL-BWTUWSSMSA-N. The full InChI is InChI=1S/C14H17NO4S.ClH/c16-12-14(18-13(17-12)6-2-1-3-7-13)9-10(15-19-14)11-5-4-8-20-11;/h4-5,8,10,15H,1-3,6-7,9H2;1H/t10-,14-;/m1./s1.
What are the key properties of (2R,5R)-2-thiophen-2-yl-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride?
(2R,5R)-2-thiophen-2-yl-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride has a molecular weight of 331.82 g/mol, XLogP of -1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-thiophen-2-yl-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride is sourced from PubChem (CID 76903502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).