3-[bis[2-[bis(2-methylpropyl)amino]-2-oxoethyl]amino]propyl-trioctylphosphanium

C47H97N3O2P+ — CID 153374061

IUPAC3-[bis[2-[bis(2-methylpropyl)amino]-2-oxoethyl]amino]propyl-trioctylphosphanium
SMILESCCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCN(CC(=O)N(CC(C)C)CC(C)C)CC(=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C47H97N3O2P/c1-12-15-18-21-24-27-32-53(33-28-25-22-19-16-13-2,34-29-26-23-20-17-14-3)35-30-31-48(40-46(51)49(36-42(4)5)37-43(6)7)41-47(52)50(38-44(8)9)39-45(10)11/h42-45H,12-41H2,1-11H3/q+1
InChIKeyMGYVELGNWLSMFL-UHFFFAOYSA-N
MW767.29 g/mol
LogP13.06
Rot. Bonds37

About 3-[bis[2-[bis(2-methylpropyl)amino]-2-oxoethyl]amino]propyl-trioctylphosphanium

3-[bis[2-[bis(2-methylpropyl)amino]-2-oxoethyl]amino]propyl-trioctylphosphanium (PubChem CID 153374061) has the molecular formula C47H97N3O2P+ and a molecular weight of 767.29 g/mol. Its IUPAC name is 3-[bis[2-[bis(2-methylpropyl)amino]-2-oxoethyl]amino]propyl-trioctylphosphanium.

Molecular Properties

Compound Name3-[bis[2-[bis(2-methylpropyl)amino]-2-oxoethyl]amino]propyl-trioctylphosphanium
PubChem CID153374061
Molecular FormulaC47H97N3O2P+
Molecular Weight767.29 g/mol
Exact Mass766.73
IUPAC Name3-[bis[2-[bis(2-methylpropyl)amino]-2-oxoethyl]amino]propyl-trioctylphosphanium
SMILESCCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCN(CC(=O)N(CC(C)C)CC(C)C)CC(=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C47H97N3O2P/c1-12-15-18-21-24-27-32-53(33-28-25-22-19-16-13-2,34-29-26-23-20-17-14-3)35-30-31-48(40-46(51)49(36-42(4)5)37-43(6)7)41-47(52)50(38-44(8)9)39-45(10)11/h42-45H,12-41H2,1-11H3/q+1
InChIKeyMGYVELGNWLSMFL-UHFFFAOYSA-N
XLogP13.06
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.29
LogP ≤ 513.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-(3-methylbutyl)amino]propyl-trioctylphosphanium
CID 146276459
N-(4-methylpentyl)-N-octyloctan-1-amine
CID 139723154
N,N-bis(4-methylpentyl)nonan-1-amine
CID 139723744
N,N-bis(4-methylpentyl)octadecan-1-amine
CID 139723718
N-hexyl-N-(2-methylpropyl)hexan-1-amine
CID 54055603
N,N-bis(2-methylpropyl)octan-1-amine
CID 3790364
4-methyl-N-(4-methylpentyl)-N-pentylpentan-1-amine
CID 139723855
N,N-bis(2-methylpropyl)dodecan-1-amine
CID 14389650
N-heptyl-N-(2-methylpropyl)octan-1-amine
CID 6425714
N,N-bis(2-methylpropyl)decan-1-amine
CID 11265686
N-heptadecyl-N-(11-methyldodecyl)heptadecan-1-amine
CID 139723018
N,N-di(heptadecyl)-16-methylheptadecan-1-amine
CID 139722751

Frequently Asked Questions

What is the IUPAC name of 3-[bis[2-[bis(2-methylpropyl)amino]-2-oxoethyl]amino]propyl-trioctylphosphanium?
The IUPAC name of 3-[bis[2-[bis(2-methylpropyl)amino]-2-oxoethyl]amino]propyl-trioctylphosphanium (CID 153374061) is 3-[bis[2-[bis(2-methylpropyl)amino]-2-oxoethyl]amino]propyl-trioctylphosphanium.
What is the SMILES notation for 3-[bis[2-[bis(2-methylpropyl)amino]-2-oxoethyl]amino]propyl-trioctylphosphanium?
The canonical SMILES for 3-[bis[2-[bis(2-methylpropyl)amino]-2-oxoethyl]amino]propyl-trioctylphosphanium is CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCN(CC(=O)N(CC(C)C)CC(C)C)CC(=O)N(CC(C)C)CC(C)C.
What is the InChIKey of 3-[bis[2-[bis(2-methylpropyl)amino]-2-oxoethyl]amino]propyl-trioctylphosphanium?
The InChIKey is MGYVELGNWLSMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H97N3O2P/c1-12-15-18-21-24-27-32-53(33-28-25-22-19-16-13-2,34-29-26-23-20-17-14-3)35-30-31-48(40-46(51)49(36-42(4)5)37-43(6)7)41-47(52)50(38-44(8)9)39-45(10)11/h42-45H,12-41H2,1-11H3/q+1.
What are the key properties of 3-[bis[2-[bis(2-methylpropyl)amino]-2-oxoethyl]amino]propyl-trioctylphosphanium?
3-[bis[2-[bis(2-methylpropyl)amino]-2-oxoethyl]amino]propyl-trioctylphosphanium has a molecular weight of 767.29 g/mol, XLogP of 13.06, 37 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[2-[bis(2-methylpropyl)amino]-2-oxoethyl]amino]propyl-trioctylphosphanium is sourced from PubChem (CID 153374061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).