bis(diaminomethylideneamino) hexyl phosphate

C8H21N6O4P — CID 175452022

IUPACbis(diaminomethylideneamino) hexyl phosphate
SMILESCCCCCCOP(=O)(ON=C(N)N)ON=C(N)N
InChIInChI=1S/C8H21N6O4P/c1-2-3-4-5-6-16-19(15,17-13-7(9)10)18-14-8(11)12/h2-6H2,1H3,(H4,9,10,13)(H4,11,12,14)
InChIKeyAYZGIHWIARLPAO-UHFFFAOYSA-N
MW296.27 g/mol
LogP0.10
Rot. Bonds10

About bis(diaminomethylideneamino) hexyl phosphate

bis(diaminomethylideneamino) hexyl phosphate (PubChem CID 175452022) has the molecular formula C8H21N6O4P and a molecular weight of 296.27 g/mol. Its IUPAC name is bis(diaminomethylideneamino) hexyl phosphate.

Molecular Properties

Compound Namebis(diaminomethylideneamino) hexyl phosphate
PubChem CID175452022
Molecular FormulaC8H21N6O4P
Molecular Weight296.27 g/mol
Exact Mass296.14
IUPAC Namebis(diaminomethylideneamino) hexyl phosphate
SMILESCCCCCCOP(=O)(ON=C(N)N)ON=C(N)N
InChIInChI=1S/C8H21N6O4P/c1-2-3-4-5-6-16-19(15,17-13-7(9)10)18-14-8(11)12/h2-6H2,1H3,(H4,9,10,13)(H4,11,12,14)
InChIKeyAYZGIHWIARLPAO-UHFFFAOYSA-N
XLogP0.10
TPSA173.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

alumane;trioctyl phosphate
CID 175071420
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
diheptyl propyl phosphate
CID 22497721
potassium tris-decyl phosphate
CID 21118666
methane;trioctyl phosphate
CID 174464331
dibutyl decyl phosphate
CID 19784867
butyl dihexyl phosphate
CID 22497695
2-hydroxyethyl ditridecyl phosphate
CID 86141691
dodecyl hydroxy propyl phosphate
CID 21291111
2-dodecoxyguanidine
CID 158305776
2-decoxyguanidine
CID 154161085

Frequently Asked Questions

What is the IUPAC name of bis(diaminomethylideneamino) hexyl phosphate?
The IUPAC name of bis(diaminomethylideneamino) hexyl phosphate (CID 175452022) is bis(diaminomethylideneamino) hexyl phosphate.
What is the SMILES notation for bis(diaminomethylideneamino) hexyl phosphate?
The canonical SMILES for bis(diaminomethylideneamino) hexyl phosphate is CCCCCCOP(=O)(ON=C(N)N)ON=C(N)N.
What is the InChIKey of bis(diaminomethylideneamino) hexyl phosphate?
The InChIKey is AYZGIHWIARLPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H21N6O4P/c1-2-3-4-5-6-16-19(15,17-13-7(9)10)18-14-8(11)12/h2-6H2,1H3,(H4,9,10,13)(H4,11,12,14).
What are the key properties of bis(diaminomethylideneamino) hexyl phosphate?
bis(diaminomethylideneamino) hexyl phosphate has a molecular weight of 296.27 g/mol, XLogP of 0.10, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(diaminomethylideneamino) hexyl phosphate is sourced from PubChem (CID 175452022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).