6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-N-methylhexan-1-amine;N-[2-isocyanoethoxy(2-methoxyethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;N-[2-isocyanoethoxy-[(3-methoxy-5-methyloxolan-2-yl)methoxy]phosphanyl]-N-propan-2-ylpropan-2-amine

C44H90N7O9P3 — CID 159219369

About 6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-N-methylhexan-1-amine;N-[2-isocyanoethoxy(2-methoxyethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;N-[2-isocyanoethoxy-[(3-methoxy-5-methyloxolan-2-yl)methoxy]phosphanyl]-N-propan-2-ylpropan-2-amine

6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-N-methylhexan-1-amine;N-[2-isocyanoethoxy(2-methoxyethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;N-[2-isocyanoethoxy-[(3-methoxy-5-methyloxolan-2-yl)methoxy]phosphanyl]-N-propan-2-ylpropan-2-amine (PubChem CID 159219369) has the molecular formula C44H90N7O9P3 and a molecular weight of 954.17 g/mol. Its IUPAC name is 6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-N-methylhexan-1-amine;N-[2-isocyanoethoxy(2-methoxyethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;N-[2-isocyanoethoxy-[(3-methoxy-5-methyloxolan-2-yl)methoxy]phosphanyl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

• Compound Name: 6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-N-methylhexan-1-amine;N-[2-isocyanoethoxy(2-methoxyethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;N-[2-isocyanoethoxy-[(3-methoxy-5-methyloxolan-2-yl)methoxy]phosphanyl]-N-propan-2-ylpropan-2-amine
• PubChem CID: 159219369
• Molecular Formula: C44H90N7O9P3
• Molecular Weight: 954.17 g/mol
• Exact Mass: 953.60
• IUPAC Name: 6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-N-methylhexan-1-amine;N-[2-isocyanoethoxy(2-methoxyethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;N-[2-isocyanoethoxy-[(3-methoxy-5-methyloxolan-2-yl)methoxy]phosphanyl]-N-propan-2-ylpropan-2-amine
• SMILES: [C-]#[N+]CCOP(OCC1OC(C)CC1OC)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OCCCCCCNC)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OCCOC)N(C(C)C)C(C)C
• InChI: InChI=1S/C16H34N3O2P.C16H31N2O4P.C12H25N2O3P/c1-15(2)19(16(3)4)22(21-14-12-18-6)20-13-10-8-7-9-11-17-5;1-12(2)18(13(3)4)23(20-9-8-17-6)21-11-16-15(19-7)10-14(5)22-16;1-11(2)14(12(3)4)18(16-8-7-13-5)17-10-9-15-6/h15-17H,7-14H2,1-5H3;12-16H,8-11H2,1-5,7H3;11-12H,7-10H2,1-4,6H3
• InChIKey: KRMHUVCHYIRIGG-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 117.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 34
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.17
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-N-methylhexan-1-amine;N-[2-isocyanoethoxy(2-methoxyethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;N-[2-isocyanoethoxy-[(3-methoxy-5-methyloxolan-2-yl)methoxy]phosphanyl]-N-propan-2-ylpropan-2-amine?

The IUPAC name of 6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-N-methylhexan-1-amine;N-[2-isocyanoethoxy(2-methoxyethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;N-[2-isocyanoethoxy-[(3-methoxy-5-methyloxolan-2-yl)methoxy]phosphanyl]-N-propan-2-ylpropan-2-amine (CID 159219369) is 6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-N-methylhexan-1-amine;N-[2-isocyanoethoxy(2-methoxyethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;N-[2-isocyanoethoxy-[(3-methoxy-5-methyloxolan-2-yl)methoxy]phosphanyl]-N-propan-2-ylpropan-2-amine.

What is the SMILES notation for 6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-N-methylhexan-1-amine;N-[2-isocyanoethoxy(2-methoxyethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;N-[2-isocyanoethoxy-[(3-methoxy-5-methyloxolan-2-yl)methoxy]phosphanyl]-N-propan-2-ylpropan-2-amine?

The canonical SMILES for 6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-N-methylhexan-1-amine;N-[2-isocyanoethoxy(2-methoxyethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;N-[2-isocyanoethoxy-[(3-methoxy-5-methyloxolan-2-yl)methoxy]phosphanyl]-N-propan-2-ylpropan-2-amine is [C-]#[N+]CCOP(OCC1OC(C)CC1OC)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OCCCCCCNC)N(C(C)C)C(C)C.[C-]#[N+]CCOP(OCCOC)N(C(C)C)C(C)C.

What is the InChIKey of 6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-N-methylhexan-1-amine;N-[2-isocyanoethoxy(2-methoxyethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;N-[2-isocyanoethoxy-[(3-methoxy-5-methyloxolan-2-yl)methoxy]phosphanyl]-N-propan-2-ylpropan-2-amine?

The InChIKey is KRMHUVCHYIRIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N3O2P.C16H31N2O4P.C12H25N2O3P/c1-15(2)19(16(3)4)22(21-14-12-18-6)20-13-10-8-7-9-11-17-5;1-12(2)18(13(3)4)23(20-9-8-17-6)21-11-16-15(19-7)10-14(5)22-16;1-11(2)14(12(3)4)18(16-8-7-13-5)17-10-9-15-6/h15-17H,7-14H2,1-5H3;12-16H,8-11H2,1-5,7H3;11-12H,7-10H2,1-4,6H3.

What are the key properties of 6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-N-methylhexan-1-amine;N-[2-isocyanoethoxy(2-methoxyethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;N-[2-isocyanoethoxy-[(3-methoxy-5-methyloxolan-2-yl)methoxy]phosphanyl]-N-propan-2-ylpropan-2-amine?

6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-N-methylhexan-1-amine;N-[2-isocyanoethoxy(2-methoxyethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;N-[2-isocyanoethoxy-[(3-methoxy-5-methyloxolan-2-yl)methoxy]phosphanyl]-N-propan-2-ylpropan-2-amine has a molecular weight of 954.17 g/mol, XLogP of 10.47, 34 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-N-methylhexan-1-amine;N-[2-isocyanoethoxy(2-methoxyethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;N-[2-isocyanoethoxy-[(3-methoxy-5-methyloxolan-2-yl)methoxy]phosphanyl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 159219369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).