bis[(octylamino)-phenylmethoxy]-oxophosphanium

C30H48N2O3P+ — CID 57089436

IUPACbis[(octylamino)-phenylmethoxy]-oxophosphanium
SMILESCCCCCCCCNC(O[P+](=O)OC(NCCCCCCCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H48N2O3P/c1-3-5-7-9-11-19-25-31-29(27-21-15-13-16-22-27)34-36(33)35-30(28-23-17-14-18-24-28)32-26-20-12-10-8-6-4-2/h13-18,21-24,29-32H,3-12,19-20,25-26H2,1-2H3/q+1
InChIKeyRAOPWVRREIGMRQ-UHFFFAOYSA-N
MW515.70 g/mol
LogP8.97
Rot. Bonds22

About bis[(octylamino)-phenylmethoxy]-oxophosphanium

bis[(octylamino)-phenylmethoxy]-oxophosphanium (PubChem CID 57089436) has the molecular formula C30H48N2O3P+ and a molecular weight of 515.70 g/mol. Its IUPAC name is bis[(octylamino)-phenylmethoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[(octylamino)-phenylmethoxy]-oxophosphanium
PubChem CID57089436
Molecular FormulaC30H48N2O3P+
Molecular Weight515.70 g/mol
Exact Mass515.34
IUPAC Namebis[(octylamino)-phenylmethoxy]-oxophosphanium
SMILESCCCCCCCCNC(O[P+](=O)OC(NCCCCCCCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H48N2O3P/c1-3-5-7-9-11-19-25-31-29(27-21-15-13-16-22-27)34-36(33)35-30(28-23-17-14-18-24-28)32-26-20-12-10-8-6-4-2/h13-18,21-24,29-32H,3-12,19-20,25-26H2,1-2H3/q+1
InChIKeyRAOPWVRREIGMRQ-UHFFFAOYSA-N
XLogP8.97
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.70
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Dibenzyl benzylphosphoramidate
CID 275759
benzyl N-[[methoxy(propylamino)phosphoryl]-phenylmethyl]carbamate
CID 44574864
Triethyl-ammonium dibenzyl phosphate
CID 129679341
[(2,6-Difluorophenyl)-hydroxymethyl]-[3-[(4-nonylphenyl)methylamino]propyl]phosphinic acid
CID 59691783
(1R)-N-[(R)-diethoxyphosphoryl(phenyl)methyl]-2-methoxy-1-phenylethanamine
CID 10948834
(1R)-2-cyclohexyl-1-diethoxyphosphoryl-N-[(1R)-2-methoxy-1-phenylethyl]ethanamine
CID 11090596
Phosphonic acid, [1-phenyl-1-[(phenylmethyl)amino]ethyl]-, diethyl ester
CID 11198822
(1R)-N-[(1R)-1-diethoxyphosphoryl-2-phenylmethoxyethyl]-2-methoxy-1-phenylethanamine
CID 11825969
(1R)-N-[(R)-cyclohexyl(diethoxyphosphoryl)methyl]-2-methoxy-1-phenylethanamine
CID 15232061
N-benzyl-3-diethoxyphosphoryl-1-phenylhexan-3-amine
CID 42638677
N-benzyl-3-diethoxyphosphoryl-1-phenylhept-6-en-3-amine
CID 42638850
N-benzyl-N-[methyl(1-phenylethenoxy)phosphoryl]prop-2-en-1-amine
CID 102147220

Frequently Asked Questions

What is the IUPAC name of bis[(octylamino)-phenylmethoxy]-oxophosphanium?
The IUPAC name of bis[(octylamino)-phenylmethoxy]-oxophosphanium (CID 57089436) is bis[(octylamino)-phenylmethoxy]-oxophosphanium.
What is the SMILES notation for bis[(octylamino)-phenylmethoxy]-oxophosphanium?
The canonical SMILES for bis[(octylamino)-phenylmethoxy]-oxophosphanium is CCCCCCCCNC(O[P+](=O)OC(NCCCCCCCC)c1ccccc1)c1ccccc1.
What is the InChIKey of bis[(octylamino)-phenylmethoxy]-oxophosphanium?
The InChIKey is RAOPWVRREIGMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N2O3P/c1-3-5-7-9-11-19-25-31-29(27-21-15-13-16-22-27)34-36(33)35-30(28-23-17-14-18-24-28)32-26-20-12-10-8-6-4-2/h13-18,21-24,29-32H,3-12,19-20,25-26H2,1-2H3/q+1.
What are the key properties of bis[(octylamino)-phenylmethoxy]-oxophosphanium?
bis[(octylamino)-phenylmethoxy]-oxophosphanium has a molecular weight of 515.70 g/mol, XLogP of 8.97, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(octylamino)-phenylmethoxy]-oxophosphanium is sourced from PubChem (CID 57089436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).