[1-amino-3-(3,3,5,5-tetramethylhexanoylamino)propan-2-yl]oxy-(2-cyanoethoxy)-iminophosphanium

C16H32N4O3P+ — CID 123147554

IUPAC[1-amino-3-(3,3,5,5-tetramethylhexanoylamino)propan-2-yl]oxy-(2-cyanoethoxy)-iminophosphanium
SMILES[H]/N=[P+](\OCCC#N)OC(CN)CNC(=O)CC(C)(C)CC(C)(C)C
InChIInChI=1S/C16H31N4O3P/c1-15(2,3)12-16(4,5)9-14(21)20-11-13(10-18)23-24(19)22-8-6-7-17/h13,19H,6,8-12,18H2,1-5H3/p+1
InChIKeyVEXPHOWALVQHEO-UHFFFAOYSA-O
MW359.43 g/mol
LogP3.30
Rot. Bonds11

About [1-amino-3-(3,3,5,5-tetramethylhexanoylamino)propan-2-yl]oxy-(2-cyanoethoxy)-iminophosphanium

[1-amino-3-(3,3,5,5-tetramethylhexanoylamino)propan-2-yl]oxy-(2-cyanoethoxy)-iminophosphanium (PubChem CID 123147554) has the molecular formula C16H32N4O3P+ and a molecular weight of 359.43 g/mol. Its IUPAC name is [1-amino-3-(3,3,5,5-tetramethylhexanoylamino)propan-2-yl]oxy-(2-cyanoethoxy)-iminophosphanium.

Molecular Properties

Compound Name[1-amino-3-(3,3,5,5-tetramethylhexanoylamino)propan-2-yl]oxy-(2-cyanoethoxy)-iminophosphanium
PubChem CID123147554
Molecular FormulaC16H32N4O3P+
Molecular Weight359.43 g/mol
Exact Mass359.22
IUPAC Name[1-amino-3-(3,3,5,5-tetramethylhexanoylamino)propan-2-yl]oxy-(2-cyanoethoxy)-iminophosphanium
SMILES[H]/N=[P+](\OCCC#N)OC(CN)CNC(=O)CC(C)(C)CC(C)(C)C
InChIInChI=1S/C16H31N4O3P/c1-15(2,3)12-16(4,5)9-14(21)20-11-13(10-18)23-24(19)22-8-6-7-17/h13,19H,6,8-12,18H2,1-5H3/p+1
InChIKeyVEXPHOWALVQHEO-UHFFFAOYSA-O
XLogP3.30
TPSA121.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-amino-3-(3,3,5,5-tetramethylhexanoylamino)propan-2-yl]oxy-(2-cyanoethoxy)-iminophosphanium?
The IUPAC name of [1-amino-3-(3,3,5,5-tetramethylhexanoylamino)propan-2-yl]oxy-(2-cyanoethoxy)-iminophosphanium (CID 123147554) is [1-amino-3-(3,3,5,5-tetramethylhexanoylamino)propan-2-yl]oxy-(2-cyanoethoxy)-iminophosphanium.
What is the SMILES notation for [1-amino-3-(3,3,5,5-tetramethylhexanoylamino)propan-2-yl]oxy-(2-cyanoethoxy)-iminophosphanium?
The canonical SMILES for [1-amino-3-(3,3,5,5-tetramethylhexanoylamino)propan-2-yl]oxy-(2-cyanoethoxy)-iminophosphanium is [H]/N=[P+](\OCCC#N)OC(CN)CNC(=O)CC(C)(C)CC(C)(C)C.
What is the InChIKey of [1-amino-3-(3,3,5,5-tetramethylhexanoylamino)propan-2-yl]oxy-(2-cyanoethoxy)-iminophosphanium?
The InChIKey is VEXPHOWALVQHEO-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H31N4O3P/c1-15(2,3)12-16(4,5)9-14(21)20-11-13(10-18)23-24(19)22-8-6-7-17/h13,19H,6,8-12,18H2,1-5H3/p+1.
What are the key properties of [1-amino-3-(3,3,5,5-tetramethylhexanoylamino)propan-2-yl]oxy-(2-cyanoethoxy)-iminophosphanium?
[1-amino-3-(3,3,5,5-tetramethylhexanoylamino)propan-2-yl]oxy-(2-cyanoethoxy)-iminophosphanium has a molecular weight of 359.43 g/mol, XLogP of 3.30, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-3-(3,3,5,5-tetramethylhexanoylamino)propan-2-yl]oxy-(2-cyanoethoxy)-iminophosphanium is sourced from PubChem (CID 123147554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).