hexadecyl-[(1S,2R)-2-[methoxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxycyclopentyl]-dimethylazanium

C29H63N2O4P+2 — CID 121392300

IUPAChexadecyl-[(1S,2R)-2-[methoxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxycyclopentyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)[C@H]1CCC[C@H]1OP(=O)(OC)OCC[N+](C)(C)C
InChIInChI=1S/C29H63N2O4P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-31(5,6)28-23-22-24-29(28)35-36(32,33-7)34-27-26-30(2,3)4/h28-29H,8-27H2,1-7H3/q+2/t28-,29+,36?/m0/s1
InChIKeyHOPGIPJWDIUASH-WUBAPKTKSA-N
MW534.81 g/mol
LogP7.96
Rot. Bonds23

About hexadecyl-[(1S,2R)-2-[methoxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxycyclopentyl]-dimethylazanium

hexadecyl-[(1S,2R)-2-[methoxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxycyclopentyl]-dimethylazanium (PubChem CID 121392300) has the molecular formula C29H63N2O4P+2 and a molecular weight of 534.81 g/mol. Its IUPAC name is hexadecyl-[(1S,2R)-2-[methoxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxycyclopentyl]-dimethylazanium.

Molecular Properties

Compound Namehexadecyl-[(1S,2R)-2-[methoxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxycyclopentyl]-dimethylazanium
PubChem CID121392300
Molecular FormulaC29H63N2O4P+2
Molecular Weight534.81 g/mol
Exact Mass534.45
IUPAC Namehexadecyl-[(1S,2R)-2-[methoxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxycyclopentyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)[C@H]1CCC[C@H]1OP(=O)(OC)OCC[N+](C)(C)C
InChIInChI=1S/C29H63N2O4P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-31(5,6)28-23-22-24-29(28)35-36(32,33-7)34-27-26-30(2,3)4/h28-29H,8-27H2,1-7H3/q+2/t28-,29+,36?/m0/s1
InChIKeyHOPGIPJWDIUASH-WUBAPKTKSA-N
XLogP7.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.81
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze hexadecyl-[(1S,2R)-2-[methoxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxycyclopentyl]-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[methoxy(propoxy)phosphoryl]oxyethyl-trimethylazanium
CID 163641809
ethane;2-[methoxy(propoxy)phosphoryl]oxyethyl-trimethylazanium
CID 176693760
2-[methoxy-[16-[methoxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyhexadecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 121392301
2-[hydroxy-[(1R,2S)-2-(icosoxymethyl)cyclopentyl]oxyphosphoryl]oxyethyl-trimethylazanium
CID 56970798
[(1S,2R)-2-icosoxycyclopentyl]methyl 2-(trimethylazaniumyl)ethyl phosphate
CID 56971024
2-[3-decanoyloxypropoxy(methoxy)phosphoryl]oxyethyl-trimethylazanium
CID 168891190
2-[methoxy(2-methoxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 174291074
(1,1-dimethylpiperidin-1-ium-4-yl) methyl octadecyl phosphate
CID 71187849
2-[[(2S,3S)-3-hexadecoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 22841022
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
trimethyl-[2-[methyl(2-tridecoxyethoxy)phosphoryl]oxyethyl]azanium
CID 91488158
2-[hydroxy(icosyl)phosphoryl]oxyethyl-trimethylazanium
CID 174480376

Frequently Asked Questions

What is the IUPAC name of hexadecyl-[(1S,2R)-2-[methoxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxycyclopentyl]-dimethylazanium?
The IUPAC name of hexadecyl-[(1S,2R)-2-[methoxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxycyclopentyl]-dimethylazanium (CID 121392300) is hexadecyl-[(1S,2R)-2-[methoxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxycyclopentyl]-dimethylazanium.
What is the SMILES notation for hexadecyl-[(1S,2R)-2-[methoxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxycyclopentyl]-dimethylazanium?
The canonical SMILES for hexadecyl-[(1S,2R)-2-[methoxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxycyclopentyl]-dimethylazanium is CCCCCCCCCCCCCCCC[N+](C)(C)[C@H]1CCC[C@H]1OP(=O)(OC)OCC[N+](C)(C)C.
What is the InChIKey of hexadecyl-[(1S,2R)-2-[methoxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxycyclopentyl]-dimethylazanium?
The InChIKey is HOPGIPJWDIUASH-WUBAPKTKSA-N. The full InChI is InChI=1S/C29H63N2O4P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-31(5,6)28-23-22-24-29(28)35-36(32,33-7)34-27-26-30(2,3)4/h28-29H,8-27H2,1-7H3/q+2/t28-,29+,36?/m0/s1.
What are the key properties of hexadecyl-[(1S,2R)-2-[methoxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxycyclopentyl]-dimethylazanium?
hexadecyl-[(1S,2R)-2-[methoxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxycyclopentyl]-dimethylazanium has a molecular weight of 534.81 g/mol, XLogP of 7.96, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-[(1S,2R)-2-[methoxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxycyclopentyl]-dimethylazanium is sourced from PubChem (CID 121392300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).