di(tetradecoxy)phosphorylmethyl-dimethyl-prop-2-enylazanium iodide

C34H71INO3P — CID 10604753

IUPACdi(tetradecoxy)phosphorylmethyl-dimethyl-prop-2-enylazanium iodide
SMILESC=CC[N+](C)(C)CP(=O)(OCCCCCCCCCCCCCC)OCCCCCCCCCCCCCC.[I-]
InChIInChI=1S/C34H71NO3P.HI/c1-6-9-11-13-15-17-19-21-23-25-27-29-32-37-39(36,34-35(4,5)31-8-3)38-33-30-28-26-24-22-20-18-16-14-12-10-7-2;/h8H,3,6-7,9-34H2,1-2,4-5H3;1H/q+1;/p-1
InChIKeyJSVFHYUKJSETSN-UHFFFAOYSA-M
MW699.82 g/mol
LogP8.84
Rot. Bonds32

About di(tetradecoxy)phosphorylmethyl-dimethyl-prop-2-enylazanium iodide

di(tetradecoxy)phosphorylmethyl-dimethyl-prop-2-enylazanium iodide (PubChem CID 10604753) has the molecular formula C34H71INO3P and a molecular weight of 699.82 g/mol. Its IUPAC name is di(tetradecoxy)phosphorylmethyl-dimethyl-prop-2-enylazanium iodide.

Molecular Properties

Compound Namedi(tetradecoxy)phosphorylmethyl-dimethyl-prop-2-enylazanium iodide
PubChem CID10604753
Molecular FormulaC34H71INO3P
Molecular Weight699.82 g/mol
Exact Mass699.42
IUPAC Namedi(tetradecoxy)phosphorylmethyl-dimethyl-prop-2-enylazanium iodide
SMILESC=CC[N+](C)(C)CP(=O)(OCCCCCCCCCCCCCC)OCCCCCCCCCCCCCC.[I-]
InChIInChI=1S/C34H71NO3P.HI/c1-6-9-11-13-15-17-19-21-23-25-27-29-32-37-39(36,34-35(4,5)31-8-3)38-33-30-28-26-24-22-20-18-16-14-12-10-7-2;/h8H,3,6-7,9-34H2,1-2,4-5H3;1H/q+1;/p-1
InChIKeyJSVFHYUKJSETSN-UHFFFAOYSA-M
XLogP8.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.82
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[hexoxy(prop-2-enyl)phosphoryl]oxyhexane
CID 54567675
1-[heptoxy(prop-2-enyl)phosphoryl]oxyheptane
CID 176894700
di(tetradecoxy)phosphorylmethyl-(2-hydroxyethyl)-dimethylazanium
CID 10747321
trimethyl-[[[(Z)-octadec-9-enoxy]-[(E)-octadec-9-enoxy]phosphoryl]methyl]azanium
CID 10723946
1-[dodecoxy(ethyl)phosphoryl]oxydodecane
CID 154323164
1-[ethyl(octoxy)phosphoryl]oxyoctane
CID 574233
1,14-bis[[ethenyl(pentoxy)phosphoryl]oxy]tetradecane
CID 156751885
1,10-bis[[ethenyl(pentoxy)phosphoryl]oxy]decane
CID 156751855
icosyl bis(tridec-12-enyl) phosphate
CID 156683093
1-[butyl(hexoxy)phosphoryl]oxyoctadecane
CID 91716589
1-dioctoxyphosphoryldecane
CID 141369437
hexyl-dimethyl-prop-2-enylazanium
CID 123825197

Frequently Asked Questions

What is the IUPAC name of di(tetradecoxy)phosphorylmethyl-dimethyl-prop-2-enylazanium iodide?
The IUPAC name of di(tetradecoxy)phosphorylmethyl-dimethyl-prop-2-enylazanium iodide (CID 10604753) is di(tetradecoxy)phosphorylmethyl-dimethyl-prop-2-enylazanium iodide.
What is the SMILES notation for di(tetradecoxy)phosphorylmethyl-dimethyl-prop-2-enylazanium iodide?
The canonical SMILES for di(tetradecoxy)phosphorylmethyl-dimethyl-prop-2-enylazanium iodide is C=CC[N+](C)(C)CP(=O)(OCCCCCCCCCCCCCC)OCCCCCCCCCCCCCC.[I-].
What is the InChIKey of di(tetradecoxy)phosphorylmethyl-dimethyl-prop-2-enylazanium iodide?
The InChIKey is JSVFHYUKJSETSN-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H71NO3P.HI/c1-6-9-11-13-15-17-19-21-23-25-27-29-32-37-39(36,34-35(4,5)31-8-3)38-33-30-28-26-24-22-20-18-16-14-12-10-7-2;/h8H,3,6-7,9-34H2,1-2,4-5H3;1H/q+1;/p-1.
What are the key properties of di(tetradecoxy)phosphorylmethyl-dimethyl-prop-2-enylazanium iodide?
di(tetradecoxy)phosphorylmethyl-dimethyl-prop-2-enylazanium iodide has a molecular weight of 699.82 g/mol, XLogP of 8.84, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for di(tetradecoxy)phosphorylmethyl-dimethyl-prop-2-enylazanium iodide is sourced from PubChem (CID 10604753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).