2-[[4-[6,8-bis(sulfanyl)octanoylamino]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C19H34N2O5PS2+ — CID 102340984

IUPAC2-[[4-[6,8-bis(sulfanyl)octanoylamino]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)Oc1ccc(NC(=O)CCCCC(S)CCS)cc1
InChIInChI=1S/C19H33N2O5PS2/c1-21(2,3)13-14-25-27(23,24)26-17-10-8-16(9-11-17)20-19(22)7-5-4-6-18(29)12-15-28/h8-11,18H,4-7,12-15H2,1-3H3,(H3-,20,22,23,24,28,29)/p+1
InChIKeySQZDWRQUDUIXFU-UHFFFAOYSA-O
MW465.60 g/mol
LogP4.01
Rot. Bonds14

About 2-[[4-[6,8-bis(sulfanyl)octanoylamino]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[4-[6,8-bis(sulfanyl)octanoylamino]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 102340984) has the molecular formula C19H34N2O5PS2+ and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-[[4-[6,8-bis(sulfanyl)octanoylamino]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[4-[6,8-bis(sulfanyl)octanoylamino]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID102340984
Molecular FormulaC19H34N2O5PS2+
Molecular Weight465.60 g/mol
Exact Mass465.16
IUPAC Name2-[[4-[6,8-bis(sulfanyl)octanoylamino]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)Oc1ccc(NC(=O)CCCCC(S)CCS)cc1
InChIInChI=1S/C19H33N2O5PS2/c1-21(2,3)13-14-25-27(23,24)26-17-10-8-16(9-11-17)20-19(22)7-5-4-6-18(29)12-15-28/h8-11,18H,4-7,12-15H2,1-3H3,(H3-,20,22,23,24,28,29)/p+1
InChIKeySQZDWRQUDUIXFU-UHFFFAOYSA-O
XLogP4.01
TPSA84.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[4-[6,8-bis(sulfanyl)octanoylamino]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

6,8-bis(sulfanyl)-N-[4-(trifluoromethoxy)phenyl]octanamide
CID 46871092
[4-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]phenyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172539162
5-chloro-N-[4-(2-methoxyethoxy)phenyl]pentanamide
CID 43701603
N,N'-bis(4-methoxyphenyl)dodecanediamide
CID 5187461
2-[18-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]octadecoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 121338717
[3-[4-(2-hydroxyhexoxy)anilino]-3-oxopropyl]-trimethylazanium
CID 101214480
2-[hydroxy-[18-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]phenyl]octadecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 129117863
2-[hydroxy-[3-hydroxy-2-(tetradecanoylamino)hexacosoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138229040
2-[[2-(hentriacontanoylamino)-3-hydroxydocosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138145387
2-[hydroxy-[3-hydroxy-2-(tetracontanoylamino)nonacosoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138265219
2-[[(2R,3S)-2-(hexadecanoylamino)-3-hydroxyoctadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134760891
2-[[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134771549

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6,8-bis(sulfanyl)octanoylamino]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[4-[6,8-bis(sulfanyl)octanoylamino]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 102340984) is 2-[[4-[6,8-bis(sulfanyl)octanoylamino]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[4-[6,8-bis(sulfanyl)octanoylamino]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[4-[6,8-bis(sulfanyl)octanoylamino]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is C[N+](C)(C)CCOP(=O)(O)Oc1ccc(NC(=O)CCCCC(S)CCS)cc1.
What is the InChIKey of 2-[[4-[6,8-bis(sulfanyl)octanoylamino]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is SQZDWRQUDUIXFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H33N2O5PS2/c1-21(2,3)13-14-25-27(23,24)26-17-10-8-16(9-11-17)20-19(22)7-5-4-6-18(29)12-15-28/h8-11,18H,4-7,12-15H2,1-3H3,(H3-,20,22,23,24,28,29)/p+1.
What are the key properties of 2-[[4-[6,8-bis(sulfanyl)octanoylamino]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[4-[6,8-bis(sulfanyl)octanoylamino]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 465.60 g/mol, XLogP of 4.01, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6,8-bis(sulfanyl)octanoylamino]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 102340984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).