N,N'-bis[bis(2,6-dimethylphenoxy)phosphoryl]ethane-1,2-diamine

C34H42N2O6P2 — CID 14026708

IUPACN,N'-bis[bis(2,6-dimethylphenoxy)phosphoryl]ethane-1,2-diamine
SMILESCc1cccc(C)c1OP(=O)(NCCNP(=O)(Oc1c(C)cccc1C)Oc1c(C)cccc1C)Oc1c(C)cccc1C
InChIInChI=1S/C34H42N2O6P2/c1-23-13-9-14-24(2)31(23)39-43(37,40-32-25(3)15-10-16-26(32)4)35-21-22-36-44(38,41-33-27(5)17-11-18-28(33)6)42-34-29(7)19-12-20-30(34)8/h9-20H,21-22H2,1-8H3,(H,35,37)(H,36,38)
InChIKeyRXHIQTLPSVHHGI-UHFFFAOYSA-N
MW636.67 g/mol
LogP9.17
Rot. Bonds13

About N,N'-bis[bis(2,6-dimethylphenoxy)phosphoryl]ethane-1,2-diamine

N,N'-bis[bis(2,6-dimethylphenoxy)phosphoryl]ethane-1,2-diamine (PubChem CID 14026708) has the molecular formula C34H42N2O6P2 and a molecular weight of 636.67 g/mol. Its IUPAC name is N,N'-bis[bis(2,6-dimethylphenoxy)phosphoryl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-bis[bis(2,6-dimethylphenoxy)phosphoryl]ethane-1,2-diamine
PubChem CID14026708
Molecular FormulaC34H42N2O6P2
Molecular Weight636.67 g/mol
Exact Mass636.25
IUPAC NameN,N'-bis[bis(2,6-dimethylphenoxy)phosphoryl]ethane-1,2-diamine
SMILESCc1cccc(C)c1OP(=O)(NCCNP(=O)(Oc1c(C)cccc1C)Oc1c(C)cccc1C)Oc1c(C)cccc1C
InChIInChI=1S/C34H42N2O6P2/c1-23-13-9-14-24(2)31(23)39-43(37,40-32-25(3)15-10-16-26(32)4)35-21-22-36-44(38,41-33-27(5)17-11-18-28(33)6)42-34-29(7)19-12-20-30(34)8/h9-20H,21-22H2,1-8H3,(H,35,37)(H,36,38)
InChIKeyRXHIQTLPSVHHGI-UHFFFAOYSA-N
XLogP9.17
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.67
LogP ≤ 59.17
H-Bond Donors ≤ 52
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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Related Compounds

N-[dimethylamino-(2,6-dimethylphenoxy)phosphoryl]-N-methylmethanamine
CID 14824919
[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl] bis(2,6-dimethylphenyl) phosphate
CID 15789016
bis(2,6-dimethylphenoxy)phosphoryloxymethyl dimethyl phosphate
CID 54541684
bis(2,6-dimethylphenyl) propan-2-yl phosphate
CID 160920059
bis(2,6-dimethylphenyl) ethenyl phosphate
CID 11688544
ethyl 2-[[(2,6-dimethylphenoxy)-ethylphosphoryl]amino]propanoate
CID 143041195
2-ethylbutyl (2S)-2-[[(2,6-dimethylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
CID 167342678
phosphoric acid;tris(1,2,3-trimethylbenzene)
CID 175926272
2-(2,6-dimethylphenoxy)-N-[6-[[2-(2,6-dimethylphenoxy)acetyl]amino]hexyl]acetamide
CID 3463804
3-(2,6-dimethylphenoxy)propylurea
CID 119091227
1,5-dimethylnaphthalene
CID 162159355
2-(2,6-dimethylphenoxy)-N'-methylacetohydrazide
CID 116820679

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[bis(2,6-dimethylphenoxy)phosphoryl]ethane-1,2-diamine?
The IUPAC name of N,N'-bis[bis(2,6-dimethylphenoxy)phosphoryl]ethane-1,2-diamine (CID 14026708) is N,N'-bis[bis(2,6-dimethylphenoxy)phosphoryl]ethane-1,2-diamine.
What is the SMILES notation for N,N'-bis[bis(2,6-dimethylphenoxy)phosphoryl]ethane-1,2-diamine?
The canonical SMILES for N,N'-bis[bis(2,6-dimethylphenoxy)phosphoryl]ethane-1,2-diamine is Cc1cccc(C)c1OP(=O)(NCCNP(=O)(Oc1c(C)cccc1C)Oc1c(C)cccc1C)Oc1c(C)cccc1C.
What is the InChIKey of N,N'-bis[bis(2,6-dimethylphenoxy)phosphoryl]ethane-1,2-diamine?
The InChIKey is RXHIQTLPSVHHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O6P2/c1-23-13-9-14-24(2)31(23)39-43(37,40-32-25(3)15-10-16-26(32)4)35-21-22-36-44(38,41-33-27(5)17-11-18-28(33)6)42-34-29(7)19-12-20-30(34)8/h9-20H,21-22H2,1-8H3,(H,35,37)(H,36,38).
What are the key properties of N,N'-bis[bis(2,6-dimethylphenoxy)phosphoryl]ethane-1,2-diamine?
N,N'-bis[bis(2,6-dimethylphenoxy)phosphoryl]ethane-1,2-diamine has a molecular weight of 636.67 g/mol, XLogP of 9.17, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[bis(2,6-dimethylphenoxy)phosphoryl]ethane-1,2-diamine is sourced from PubChem (CID 14026708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).