N-di(tetradecoxy)phosphoryl-2-(1,3-thiazol-3-ium-3-yl)ethanamine

C33H66N2O3PS+ — CID 10101449

IUPACN-di(tetradecoxy)phosphoryl-2-(1,3-thiazol-3-ium-3-yl)ethanamine
SMILESCCCCCCCCCCCCCCOP(=O)(NCC[n+]1ccsc1)OCCCCCCCCCCCCCC
InChIInChI=1S/C33H66N2O3PS/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-37-39(36,34-27-28-35-29-32-40-33-35)38-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32-33H,3-28,30-31H2,1-2H3,(H,34,36)/q+1
InChIKeyUYOJLCMTCJQENJ-UHFFFAOYSA-N
MW601.94 g/mol
LogP11.17
Rot. Bonds32

About N-di(tetradecoxy)phosphoryl-2-(1,3-thiazol-3-ium-3-yl)ethanamine

N-di(tetradecoxy)phosphoryl-2-(1,3-thiazol-3-ium-3-yl)ethanamine (PubChem CID 10101449) has the molecular formula C33H66N2O3PS+ and a molecular weight of 601.94 g/mol. Its IUPAC name is N-di(tetradecoxy)phosphoryl-2-(1,3-thiazol-3-ium-3-yl)ethanamine.

Molecular Properties

Compound NameN-di(tetradecoxy)phosphoryl-2-(1,3-thiazol-3-ium-3-yl)ethanamine
PubChem CID10101449
Molecular FormulaC33H66N2O3PS+
Molecular Weight601.94 g/mol
Exact Mass601.45
IUPAC NameN-di(tetradecoxy)phosphoryl-2-(1,3-thiazol-3-ium-3-yl)ethanamine
SMILESCCCCCCCCCCCCCCOP(=O)(NCC[n+]1ccsc1)OCCCCCCCCCCCCCC
InChIInChI=1S/C33H66N2O3PS/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-37-39(36,34-27-28-35-29-32-40-33-35)38-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32-33H,3-28,30-31H2,1-2H3,(H,34,36)/q+1
InChIKeyUYOJLCMTCJQENJ-UHFFFAOYSA-N
XLogP11.17
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.94
LogP ≤ 511.17
H-Bond Donors ≤ 51
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_1', 'substructure': 'N/A'}

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Related Compounds

3-dodecyl-1,3-thiazol-3-ium
CID 4247499
N-didecoxyphosphoryl-N',N'-dimethylpropane-1,3-diamine
CID 169075508
N'-[2-[2-[2-[2-[2-[di(nonadecoxy)phosphorylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 46183974
(Z)-N-didodecoxyphosphoryloctadec-9-en-1-amine
CID 5383989
(3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl phosphate
CID 14992315
(3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl hydrogen phosphate
CID 14992316
N-diethoxyphosphorylhexadecan-1-amine
CID 22003017
3-[6-(2-ethoxy-3-hexadecoxypropoxy)hexyl]-1,3-thiazol-3-ium
CID 70484290
3-(2-hexadecoxypropyl)-1,3-thiazol-3-ium bromide
CID 19965713
1-diethoxyphosphoryl-2-dioctoxyphosphorylhydrazine
CID 151189278
(3-acetyloxy-4-hexadecoxybutyl)-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphinate
CID 10256928
2-[bis[(E)-octadec-9-enoxy]phosphorylamino]ethyl-trimethylarsanium iodide
CID 10485818

Frequently Asked Questions

What is the IUPAC name of N-di(tetradecoxy)phosphoryl-2-(1,3-thiazol-3-ium-3-yl)ethanamine?
The IUPAC name of N-di(tetradecoxy)phosphoryl-2-(1,3-thiazol-3-ium-3-yl)ethanamine (CID 10101449) is N-di(tetradecoxy)phosphoryl-2-(1,3-thiazol-3-ium-3-yl)ethanamine.
What is the SMILES notation for N-di(tetradecoxy)phosphoryl-2-(1,3-thiazol-3-ium-3-yl)ethanamine?
The canonical SMILES for N-di(tetradecoxy)phosphoryl-2-(1,3-thiazol-3-ium-3-yl)ethanamine is CCCCCCCCCCCCCCOP(=O)(NCC[n+]1ccsc1)OCCCCCCCCCCCCCC.
What is the InChIKey of N-di(tetradecoxy)phosphoryl-2-(1,3-thiazol-3-ium-3-yl)ethanamine?
The InChIKey is UYOJLCMTCJQENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66N2O3PS/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-37-39(36,34-27-28-35-29-32-40-33-35)38-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32-33H,3-28,30-31H2,1-2H3,(H,34,36)/q+1.
What are the key properties of N-di(tetradecoxy)phosphoryl-2-(1,3-thiazol-3-ium-3-yl)ethanamine?
N-di(tetradecoxy)phosphoryl-2-(1,3-thiazol-3-ium-3-yl)ethanamine has a molecular weight of 601.94 g/mol, XLogP of 11.17, 32 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-di(tetradecoxy)phosphoryl-2-(1,3-thiazol-3-ium-3-yl)ethanamine is sourced from PubChem (CID 10101449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).