N-(1-dodecyl-3-methylimidazolidin-2-ylidene)-[(3R)-2-[[[(1-dodecyl-3-methylimidazolidin-2-ylidene)amino]-[(2R,3R)-2-[[[(1-dodecyl-3-methylimidazolidin-2-ylidene)amino]-[(2R,3R)-2-[[hydroxy(6-hydroxyhexoxy)phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonamidic acid

C69H135N9O17P4 — CID 166858555

IUPACN-(1-dodecyl-3-methylimidazolidin-2-ylidene)-[(3R)-2-[[[(1-dodecyl-3-methylimidazolidin-2-ylidene)amino]-[(2R,3R)-2-[[[(1-dodecyl-3-methylimidazolidin-2-ylidene)amino]-[(2R,3R)-2-[[hydroxy(6-hydroxyhexoxy)phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonamidic acid
SMILESCCCCCCCCCCCCN1CCN(C)C1=NP(=O)(O)O[C@@H]1CCOC1COP(=O)(N=C1N(C)CCN1CCCCCCCCCCCC)O[C@@H]1CCO[C@@H]1COP(=O)(N=C1N(C)CCN1CCCCCCCCCCCC)O[C@@H]1CCO[C@@H]1COP(=O)(O)OCCCCCCO
InChIInChI=1S/C69H135N9O17P4/c1-7-10-13-16-19-22-25-28-31-36-44-76-50-47-73(4)67(76)70-96(80,81)93-61-41-55-86-64(61)58-90-97(82,71-68-74(5)48-51-77(68)45-37-32-29-26-23-20-17-14-11-8-2)94-62-42-56-87-65(62)59-91-98(83,72-69-75(6)49-52-78(69)46-38-33-30-27-24-21-18-15-12-9-3)95-63-43-57-88-66(63)60-92-99(84,85)89-54-40-35-34-39-53-79/h61-66,79H,7-60H2,1-6H3,(H,80,81)(H,84,85)/t61-,62-,63-,64?,65-,66-,97?,98?/m1/s1
InChIKeyWHLLLKLUXUMXSR-BOIFTCKASA-N
MW1486.78 g/mol
LogP15.12
Rot. Bonds58

About N-(1-dodecyl-3-methylimidazolidin-2-ylidene)-[(3R)-2-[[[(1-dodecyl-3-methylimidazolidin-2-ylidene)amino]-[(2R,3R)-2-[[[(1-dodecyl-3-methylimidazolidin-2-ylidene)amino]-[(2R,3R)-2-[[hydroxy(6-hydroxyhexoxy)phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonamidic acid

N-(1-dodecyl-3-methylimidazolidin-2-ylidene)-[(3R)-2-[[[(1-dodecyl-3-methylimidazolidin-2-ylidene)amino]-[(2R,3R)-2-[[[(1-dodecyl-3-methylimidazolidin-2-ylidene)amino]-[(2R,3R)-2-[[hydroxy(6-hydroxyhexoxy)phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonamidic acid (PubChem CID 166858555) has the molecular formula C69H135N9O17P4 and a molecular weight of 1486.78 g/mol. Its IUPAC name is N-(1-dodecyl-3-methylimidazolidin-2-ylidene)-[(3R)-2-[[[(1-dodecyl-3-methylimidazolidin-2-ylidene)amino]-[(2R,3R)-2-[[[(1-dodecyl-3-methylimidazolidin-2-ylidene)amino]-[(2R,3R)-2-[[hydroxy(6-hydroxyhexoxy)phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonamidic acid.

Molecular Properties

Compound NameN-(1-dodecyl-3-methylimidazolidin-2-ylidene)-[(3R)-2-[[[(1-dodecyl-3-methylimidazolidin-2-ylidene)amino]-[(2R,3R)-2-[[[(1-dodecyl-3-methylimidazolidin-2-ylidene)amino]-[(2R,3R)-2-[[hydroxy(6-hydroxyhexoxy)phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonamidic acid
PubChem CID166858555
Molecular FormulaC69H135N9O17P4
Molecular Weight1486.78 g/mol
Exact Mass1485.89
IUPAC NameN-(1-dodecyl-3-methylimidazolidin-2-ylidene)-[(3R)-2-[[[(1-dodecyl-3-methylimidazolidin-2-ylidene)amino]-[(2R,3R)-2-[[[(1-dodecyl-3-methylimidazolidin-2-ylidene)amino]-[(2R,3R)-2-[[hydroxy(6-hydroxyhexoxy)phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonamidic acid
SMILESCCCCCCCCCCCCN1CCN(C)C1=NP(=O)(O)O[C@@H]1CCOC1COP(=O)(N=C1N(C)CCN1CCCCCCCCCCCC)O[C@@H]1CCO[C@@H]1COP(=O)(N=C1N(C)CCN1CCCCCCCCCCCC)O[C@@H]1CCO[C@@H]1COP(=O)(O)OCCCCCCO
InChIInChI=1S/C69H135N9O17P4/c1-7-10-13-16-19-22-25-28-31-36-44-76-50-47-73(4)67(76)70-96(80,81)93-61-41-55-86-64(61)58-90-97(82,71-68-74(5)48-51-77(68)45-37-32-29-26-23-20-17-14-11-8-2)94-62-42-56-87-65(62)59-91-98(83,72-69-75(6)49-52-78(69)46-38-33-30-27-24-21-18-15-12-9-3)95-63-43-57-88-66(63)60-92-99(84,85)89-54-40-35-34-39-53-79/h61-66,79H,7-60H2,1-6H3,(H,80,81)(H,84,85)/t61-,62-,63-,64?,65-,66-,97?,98?/m1/s1
InChIKeyWHLLLKLUXUMXSR-BOIFTCKASA-N
XLogP15.12
TPSA277.79 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds58
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001486.78
LogP ≤ 515.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-dodecyl-3-methylimidazolidin-2-ylidene)-[(3R)-2-[[[(1-dodecyl-3-methylimidazolidin-2-ylidene)amino]-[(2R,3R)-2-[[[(1-dodecyl-3-methylimidazolidin-2-ylidene)amino]-[(2R,3R)-2-[[hydroxy(6-hydroxyhexoxy)phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonamidic acid?
The IUPAC name of N-(1-dodecyl-3-methylimidazolidin-2-ylidene)-[(3R)-2-[[[(1-dodecyl-3-methylimidazolidin-2-ylidene)amino]-[(2R,3R)-2-[[[(1-dodecyl-3-methylimidazolidin-2-ylidene)amino]-[(2R,3R)-2-[[hydroxy(6-hydroxyhexoxy)phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonamidic acid (CID 166858555) is N-(1-dodecyl-3-methylimidazolidin-2-ylidene)-[(3R)-2-[[[(1-dodecyl-3-methylimidazolidin-2-ylidene)amino]-[(2R,3R)-2-[[[(1-dodecyl-3-methylimidazolidin-2-ylidene)amino]-[(2R,3R)-2-[[hydroxy(6-hydroxyhexoxy)phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonamidic acid.
What is the SMILES notation for N-(1-dodecyl-3-methylimidazolidin-2-ylidene)-[(3R)-2-[[[(1-dodecyl-3-methylimidazolidin-2-ylidene)amino]-[(2R,3R)-2-[[[(1-dodecyl-3-methylimidazolidin-2-ylidene)amino]-[(2R,3R)-2-[[hydroxy(6-hydroxyhexoxy)phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonamidic acid?
The canonical SMILES for N-(1-dodecyl-3-methylimidazolidin-2-ylidene)-[(3R)-2-[[[(1-dodecyl-3-methylimidazolidin-2-ylidene)amino]-[(2R,3R)-2-[[[(1-dodecyl-3-methylimidazolidin-2-ylidene)amino]-[(2R,3R)-2-[[hydroxy(6-hydroxyhexoxy)phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonamidic acid is CCCCCCCCCCCCN1CCN(C)C1=NP(=O)(O)O[C@@H]1CCOC1COP(=O)(N=C1N(C)CCN1CCCCCCCCCCCC)O[C@@H]1CCO[C@@H]1COP(=O)(N=C1N(C)CCN1CCCCCCCCCCCC)O[C@@H]1CCO[C@@H]1COP(=O)(O)OCCCCCCO.
What is the InChIKey of N-(1-dodecyl-3-methylimidazolidin-2-ylidene)-[(3R)-2-[[[(1-dodecyl-3-methylimidazolidin-2-ylidene)amino]-[(2R,3R)-2-[[[(1-dodecyl-3-methylimidazolidin-2-ylidene)amino]-[(2R,3R)-2-[[hydroxy(6-hydroxyhexoxy)phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonamidic acid?
The InChIKey is WHLLLKLUXUMXSR-BOIFTCKASA-N. The full InChI is InChI=1S/C69H135N9O17P4/c1-7-10-13-16-19-22-25-28-31-36-44-76-50-47-73(4)67(76)70-96(80,81)93-61-41-55-86-64(61)58-90-97(82,71-68-74(5)48-51-77(68)45-37-32-29-26-23-20-17-14-11-8-2)94-62-42-56-87-65(62)59-91-98(83,72-69-75(6)49-52-78(69)46-38-33-30-27-24-21-18-15-12-9-3)95-63-43-57-88-66(63)60-92-99(84,85)89-54-40-35-34-39-53-79/h61-66,79H,7-60H2,1-6H3,(H,80,81)(H,84,85)/t61-,62-,63-,64?,65-,66-,97?,98?/m1/s1.
What are the key properties of N-(1-dodecyl-3-methylimidazolidin-2-ylidene)-[(3R)-2-[[[(1-dodecyl-3-methylimidazolidin-2-ylidene)amino]-[(2R,3R)-2-[[[(1-dodecyl-3-methylimidazolidin-2-ylidene)amino]-[(2R,3R)-2-[[hydroxy(6-hydroxyhexoxy)phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonamidic acid?
N-(1-dodecyl-3-methylimidazolidin-2-ylidene)-[(3R)-2-[[[(1-dodecyl-3-methylimidazolidin-2-ylidene)amino]-[(2R,3R)-2-[[[(1-dodecyl-3-methylimidazolidin-2-ylidene)amino]-[(2R,3R)-2-[[hydroxy(6-hydroxyhexoxy)phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonamidic acid has a molecular weight of 1486.78 g/mol, XLogP of 15.12, 58 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-dodecyl-3-methylimidazolidin-2-ylidene)-[(3R)-2-[[[(1-dodecyl-3-methylimidazolidin-2-ylidene)amino]-[(2R,3R)-2-[[[(1-dodecyl-3-methylimidazolidin-2-ylidene)amino]-[(2R,3R)-2-[[hydroxy(6-hydroxyhexoxy)phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonamidic acid is sourced from PubChem (CID 166858555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).