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

C42H88N2OP+ — CID 146276459

IUPAC3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-(3-methylbutyl)amino]propyl-trioctylphosphanium
SMILESCCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCN(CCC(C)C)CC(=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C42H88N2OP/c1-10-13-16-19-22-25-32-46(33-26-23-20-17-14-11-2,34-27-24-21-18-15-12-3)35-28-30-43(31-29-39(4)5)38-42(45)44(36-40(6)7)37-41(8)9/h39-41H,10-38H2,1-9H3/q+1
InChIKeyMQBSGGUROYCXEB-UHFFFAOYSA-N
MW668.15 g/mol
LogP12.96
Rot. Bonds34

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

3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-(3-methylbutyl)amino]propyl-trioctylphosphanium (PubChem CID 146276459) has the molecular formula C42H88N2OP+ and a molecular weight of 668.15 g/mol. Its IUPAC name is 3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-(3-methylbutyl)amino]propyl-trioctylphosphanium.

Molecular Properties

Compound Name3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-(3-methylbutyl)amino]propyl-trioctylphosphanium
PubChem CID146276459
Molecular FormulaC42H88N2OP+
Molecular Weight668.15 g/mol
Exact Mass667.66
IUPAC Name3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-(3-methylbutyl)amino]propyl-trioctylphosphanium
SMILESCCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCN(CCC(C)C)CC(=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C42H88N2OP/c1-10-13-16-19-22-25-32-46(33-26-23-20-17-14-11-2,34-27-24-21-18-15-12-3)35-28-30-43(31-29-39(4)5)38-42(45)44(36-40(6)7)37-41(8)9/h39-41H,10-38H2,1-9H3/q+1
InChIKeyMQBSGGUROYCXEB-UHFFFAOYSA-N
XLogP12.96
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.15
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[bis[2-[bis(2-methylpropyl)amino]-2-oxoethyl]amino]propyl-trioctylphosphanium
CID 153374061
N-heptyl-N-(3-methylbutyl)heptan-1-amine
CID 139723381
N-(3-methylbutyl)-N-octadecyloctadecan-1-amine
CID 139724073
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
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
4-methyl-N-(4-methylpentyl)-N-pentylpentan-1-amine
CID 139723855

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-(3-methylbutyl)amino]propyl-trioctylphosphanium?
The IUPAC name of 3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-(3-methylbutyl)amino]propyl-trioctylphosphanium (CID 146276459) is 3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-(3-methylbutyl)amino]propyl-trioctylphosphanium.
What is the SMILES notation for 3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-(3-methylbutyl)amino]propyl-trioctylphosphanium?
The canonical SMILES for 3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-(3-methylbutyl)amino]propyl-trioctylphosphanium is CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCN(CCC(C)C)CC(=O)N(CC(C)C)CC(C)C.
What is the InChIKey of 3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-(3-methylbutyl)amino]propyl-trioctylphosphanium?
The InChIKey is MQBSGGUROYCXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H88N2OP/c1-10-13-16-19-22-25-32-46(33-26-23-20-17-14-11-2,34-27-24-21-18-15-12-3)35-28-30-43(31-29-39(4)5)38-42(45)44(36-40(6)7)37-41(8)9/h39-41H,10-38H2,1-9H3/q+1.
What are the key properties of 3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-(3-methylbutyl)amino]propyl-trioctylphosphanium?
3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-(3-methylbutyl)amino]propyl-trioctylphosphanium has a molecular weight of 668.15 g/mol, XLogP of 12.96, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-(3-methylbutyl)amino]propyl-trioctylphosphanium is sourced from PubChem (CID 146276459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).