[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphaniumyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-(3-phosphonooxypropoxy)phosphanium

C33H65N9O17P4+2 — CID 166858714

IUPAC[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphaniumyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-(3-phosphonooxypropoxy)phosphanium
SMILESCN1CCN(C)C1=NP(=O)(OC[C@H]1OCCC1O[P+](O)(N=C1N(C)CCN1C)OC[C@H]1OCCC1O[P+](O)(N=C1N(C)CCN1C)OCCCOP(=O)(O)O)OC1CCO[C@@H]1CO
InChIInChI=1S/C33H63N9O17P4/c1-37-11-12-38(2)31(37)34-60(44,53-17-7-18-54-63(47,48)49)58-26-9-20-51-29(26)23-56-62(46,36-33-41(5)15-16-42(33)6)59-27-10-21-52-30(27)24-55-61(45,35-32-39(3)13-14-40(32)4)57-25-8-19-50-28(25)22-43/h25-30,43-44,46H,7-24H2,1-6H3/p+2/t25?,26?,27?,28-,29-,30-,60?,61?,62?/m1/s1
InChIKeyDXNCSUBPOBDCQG-YEWKMIDGSA-P
MW983.82 g/mol
LogP0.20
Rot. Bonds22

About [(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphaniumyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-(3-phosphonooxypropoxy)phosphanium

[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphaniumyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-(3-phosphonooxypropoxy)phosphanium (PubChem CID 166858714) has the molecular formula C33H65N9O17P4+2 and a molecular weight of 983.82 g/mol. Its IUPAC name is [(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphaniumyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-(3-phosphonooxypropoxy)phosphanium.

Molecular Properties

Compound Name[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphaniumyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-(3-phosphonooxypropoxy)phosphanium
PubChem CID166858714
Molecular FormulaC33H65N9O17P4+2
Molecular Weight983.82 g/mol
Exact Mass983.34
IUPAC Name[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphaniumyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-(3-phosphonooxypropoxy)phosphanium
SMILESCN1CCN(C)C1=NP(=O)(OC[C@H]1OCCC1O[P+](O)(N=C1N(C)CCN1C)OC[C@H]1OCCC1O[P+](O)(N=C1N(C)CCN1C)OCCCOP(=O)(O)O)OC1CCO[C@@H]1CO
InChIInChI=1S/C33H63N9O17P4/c1-37-11-12-38(2)31(37)34-60(44,53-17-7-18-54-63(47,48)49)58-26-9-20-51-29(26)23-56-62(46,36-33-41(5)15-16-42(33)6)59-27-10-21-52-30(27)24-55-61(45,35-32-39(3)13-14-40(32)4)57-25-8-19-50-28(25)22-43/h25-30,43-44,46H,7-24H2,1-6H3/p+2/t25?,26?,27?,28-,29-,30-,60?,61?,62?/m1/s1
InChIKeyDXNCSUBPOBDCQG-YEWKMIDGSA-P
XLogP0.20
TPSA284.11 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.82
LogP ≤ 50.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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'}

Analyze [(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphaniumyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-(3-phosphonooxypropoxy)phosphanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphaniumyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-(3-phosphonooxypropoxy)phosphanium?
The IUPAC name of [(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphaniumyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-(3-phosphonooxypropoxy)phosphanium (CID 166858714) is [(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphaniumyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-(3-phosphonooxypropoxy)phosphanium.
What is the SMILES notation for [(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphaniumyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-(3-phosphonooxypropoxy)phosphanium?
The canonical SMILES for [(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphaniumyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-(3-phosphonooxypropoxy)phosphanium is CN1CCN(C)C1=NP(=O)(OC[C@H]1OCCC1O[P+](O)(N=C1N(C)CCN1C)OC[C@H]1OCCC1O[P+](O)(N=C1N(C)CCN1C)OCCCOP(=O)(O)O)OC1CCO[C@@H]1CO.
What is the InChIKey of [(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphaniumyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-(3-phosphonooxypropoxy)phosphanium?
The InChIKey is DXNCSUBPOBDCQG-YEWKMIDGSA-P. The full InChI is InChI=1S/C33H63N9O17P4/c1-37-11-12-38(2)31(37)34-60(44,53-17-7-18-54-63(47,48)49)58-26-9-20-51-29(26)23-56-62(46,36-33-41(5)15-16-42(33)6)59-27-10-21-52-30(27)24-55-61(45,35-32-39(3)13-14-40(32)4)57-25-8-19-50-28(25)22-43/h25-30,43-44,46H,7-24H2,1-6H3/p+2/t25?,26?,27?,28-,29-,30-,60?,61?,62?/m1/s1.
What are the key properties of [(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphaniumyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-(3-phosphonooxypropoxy)phosphanium?
[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphaniumyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-(3-phosphonooxypropoxy)phosphanium has a molecular weight of 983.82 g/mol, XLogP of 0.20, 22 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-[[[(1,3-dimethylimidazolidin-2-ylidene)amino]-[(2R)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphaniumyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-(3-phosphonooxypropoxy)phosphanium is sourced from PubChem (CID 166858714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).