didecyl hydrogen phosphate;dodecane-1,1-diamine

C32H71N2O4P — CID 173350501

IUPACdidecyl hydrogen phosphate;dodecane-1,1-diamine
SMILESCCCCCCCCCCCC(N)N.CCCCCCCCCCOP(=O)(O)OCCCCCCCCCC
InChIInChI=1S/C20H43O4P.C12H28N2/c1-3-5-7-9-11-13-15-17-19-23-25(21,22)24-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-20H2,1-2H3,(H,21,22);12H,2-11,13-14H2,1H3
InChIKeyDQSDTDDKJCZOGL-UHFFFAOYSA-N
MW578.90 g/mol
LogP10.55
Rot. Bonds30

About didecyl hydrogen phosphate;dodecane-1,1-diamine

didecyl hydrogen phosphate;dodecane-1,1-diamine (PubChem CID 173350501) has the molecular formula C32H71N2O4P and a molecular weight of 578.90 g/mol. Its IUPAC name is didecyl hydrogen phosphate;dodecane-1,1-diamine.

Molecular Properties

Compound Namedidecyl hydrogen phosphate;dodecane-1,1-diamine
PubChem CID173350501
Molecular FormulaC32H71N2O4P
Molecular Weight578.90 g/mol
Exact Mass578.52
IUPAC Namedidecyl hydrogen phosphate;dodecane-1,1-diamine
SMILESCCCCCCCCCCCC(N)N.CCCCCCCCCCOP(=O)(O)OCCCCCCCCCC
InChIInChI=1S/C20H43O4P.C12H28N2/c1-3-5-7-9-11-13-15-17-19-23-25(21,22)24-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-20H2,1-2H3,(H,21,22);12H,2-11,13-14H2,1H3
InChIKeyDQSDTDDKJCZOGL-UHFFFAOYSA-N
XLogP10.55
TPSA107.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.90
LogP ≤ 510.55
H-Bond Donors ≤ 53
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

decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
didodecyl hydrogen phosphate;nickel
CID 87136164
decyl propyl hydrogen phosphate
CID 87587050
butyl heptyl hydrogen phosphate
CID 86151412
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
dioctyl hydrogen phosphate;zinc
CID 20743274
disodium;didodecyl hydrogen phosphate;hydride
CID 173063019
bis(6-methylheptyl) hydrogen phosphate;tetradecan-1-amine
CID 175403528
6-aminohexyl hexadecyl hydrogen phosphate
CID 71341995
1-[bis(1-hydroxyethyl)amino]ethanol;dioctyl hydrogen phosphate
CID 173390695

Frequently Asked Questions

What is the IUPAC name of didecyl hydrogen phosphate;dodecane-1,1-diamine?
The IUPAC name of didecyl hydrogen phosphate;dodecane-1,1-diamine (CID 173350501) is didecyl hydrogen phosphate;dodecane-1,1-diamine.
What is the SMILES notation for didecyl hydrogen phosphate;dodecane-1,1-diamine?
The canonical SMILES for didecyl hydrogen phosphate;dodecane-1,1-diamine is CCCCCCCCCCCC(N)N.CCCCCCCCCCOP(=O)(O)OCCCCCCCCCC.
What is the InChIKey of didecyl hydrogen phosphate;dodecane-1,1-diamine?
The InChIKey is DQSDTDDKJCZOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43O4P.C12H28N2/c1-3-5-7-9-11-13-15-17-19-23-25(21,22)24-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-20H2,1-2H3,(H,21,22);12H,2-11,13-14H2,1H3.
What are the key properties of didecyl hydrogen phosphate;dodecane-1,1-diamine?
didecyl hydrogen phosphate;dodecane-1,1-diamine has a molecular weight of 578.90 g/mol, XLogP of 10.55, 30 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for didecyl hydrogen phosphate;dodecane-1,1-diamine is sourced from PubChem (CID 173350501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).