[3-carboxy-2-[8-(4-chlorophenyl)sulfanyloctoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium

C21H36ClNO6PS+ — CID 19940044

IUPAC[3-carboxy-2-[8-(4-chlorophenyl)sulfanyloctoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)OP(=O)(O)OCCCCCCCCSc1ccc(Cl)cc1
InChIInChI=1S/C21H35ClNO6PS/c1-23(2,3)17-19(16-21(24)25)29-30(26,27)28-14-8-6-4-5-7-9-15-31-20-12-10-18(22)11-13-20/h10-13,19H,4-9,14-17H2,1-3H3,(H-,24,25,26,27)/p+1
InChIKeySTYNUVXZMQEBED-UHFFFAOYSA-O
MW497.01 g/mol
LogP5.46
Rot. Bonds17

About [3-carboxy-2-[8-(4-chlorophenyl)sulfanyloctoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium

[3-carboxy-2-[8-(4-chlorophenyl)sulfanyloctoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium (PubChem CID 19940044) has the molecular formula C21H36ClNO6PS+ and a molecular weight of 497.01 g/mol. Its IUPAC name is [3-carboxy-2-[8-(4-chlorophenyl)sulfanyloctoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[8-(4-chlorophenyl)sulfanyloctoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium
PubChem CID19940044
Molecular FormulaC21H36ClNO6PS+
Molecular Weight497.01 g/mol
Exact Mass496.17
IUPAC Name[3-carboxy-2-[8-(4-chlorophenyl)sulfanyloctoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)OP(=O)(O)OCCCCCCCCSc1ccc(Cl)cc1
InChIInChI=1S/C21H35ClNO6PS/c1-23(2,3)17-19(16-21(24)25)29-30(26,27)28-14-8-6-4-5-7-9-15-31-20-12-10-18(22)11-13-20/h10-13,19H,4-9,14-17H2,1-3H3,(H-,24,25,26,27)/p+1
InChIKeySTYNUVXZMQEBED-UHFFFAOYSA-O
XLogP5.46
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.01
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[8-(4-chlorophenyl)sulfanyloctoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[8-(4-chlorophenyl)sulfanyloctoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium (CID 19940044) is [3-carboxy-2-[8-(4-chlorophenyl)sulfanyloctoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[8-(4-chlorophenyl)sulfanyloctoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[8-(4-chlorophenyl)sulfanyloctoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium is C[N+](C)(C)CC(CC(=O)O)OP(=O)(O)OCCCCCCCCSc1ccc(Cl)cc1.
What is the InChIKey of [3-carboxy-2-[8-(4-chlorophenyl)sulfanyloctoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium?
The InChIKey is STYNUVXZMQEBED-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H35ClNO6PS/c1-23(2,3)17-19(16-21(24)25)29-30(26,27)28-14-8-6-4-5-7-9-15-31-20-12-10-18(22)11-13-20/h10-13,19H,4-9,14-17H2,1-3H3,(H-,24,25,26,27)/p+1.
What are the key properties of [3-carboxy-2-[8-(4-chlorophenyl)sulfanyloctoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium?
[3-carboxy-2-[8-(4-chlorophenyl)sulfanyloctoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium has a molecular weight of 497.01 g/mol, XLogP of 5.46, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[8-(4-chlorophenyl)sulfanyloctoxy-hydroxyphosphoryl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 19940044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).