tetraazanium;N,N-bis(phosphonatomethyl)dodecan-1-amine

C14H45N5O6P2 — CID 56841330

IUPACtetraazanium;N,N-bis(phosphonatomethyl)dodecan-1-amine
SMILESCCCCCCCCCCCCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-].[NH4+].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/C14H33NO6P2.4H3N/c1-2-3-4-5-6-7-8-9-10-11-12-15(13-22(16,17)18)14-23(19,20)21;;;;/h2-14H2,1H3,(H2,16,17,18)(H2,19,20,21);4*1H3
InChIKeyFJILWSMYUHVADB-UHFFFAOYSA-N
MW441.49 g/mol
LogP2.46
Rot. Bonds15

About tetraazanium;N,N-bis(phosphonatomethyl)dodecan-1-amine

tetraazanium;N,N-bis(phosphonatomethyl)dodecan-1-amine (PubChem CID 56841330) has the molecular formula C14H45N5O6P2 and a molecular weight of 441.49 g/mol. Its IUPAC name is tetraazanium;N,N-bis(phosphonatomethyl)dodecan-1-amine.

Molecular Properties

Compound Nametetraazanium;N,N-bis(phosphonatomethyl)dodecan-1-amine
PubChem CID56841330
Molecular FormulaC14H45N5O6P2
Molecular Weight441.49 g/mol
Exact Mass441.28
IUPAC Nametetraazanium;N,N-bis(phosphonatomethyl)dodecan-1-amine
SMILESCCCCCCCCCCCCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-].[NH4+].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/C14H33NO6P2.4H3N/c1-2-3-4-5-6-7-8-9-10-11-12-15(13-22(16,17)18)14-23(19,20)21;;;;/h2-14H2,1H3,(H2,16,17,18)(H2,19,20,21);4*1H3
InChIKeyFJILWSMYUHVADB-UHFFFAOYSA-N
XLogP2.46
TPSA275.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

diazanium;N,N-bis(phosphonatomethyl)heptan-1-amine
CID 139595023
disodium;N,N-bis(phosphonatomethyl)octan-1-amine
CID 139594264
pentaazanium;N,N,N',N'-tetrakis(phosphonatomethyl)hexane-1,6-diamine
CID 139597643
tripotassium;[hexyl(phosphonatomethyl)amino]methyl-hydroxyphosphinate
CID 57356771
azane;[hexyl(phosphonomethyl)amino]methylphosphonic acid
CID 170846982
octaazanium;N,N'-bis[2-[bis(phosphonatomethyl)amino]ethyl]-N,N'-bis(phosphonatomethyl)ethane-1,2-diamine
CID 139596350
heptaazanium;N-[2-[bis(phosphonatomethyl)amino]ethyl]-N,N',N'-tris(phosphonatomethyl)ethane-1,2-diamine
CID 139598087
N-heptadecyl-N-heptylheptadecan-1-amine
CID 139722683
N,N-dipentylpentadecan-1-amine
CID 139722952
N,N-didodecyltridecan-1-amine
CID 87212898
N,N-dioctyloctan-1-amine
CID 14227
N,N-dihexyloctan-1-amine
CID 21418080

Frequently Asked Questions

What is the IUPAC name of tetraazanium;N,N-bis(phosphonatomethyl)dodecan-1-amine?
The IUPAC name of tetraazanium;N,N-bis(phosphonatomethyl)dodecan-1-amine (CID 56841330) is tetraazanium;N,N-bis(phosphonatomethyl)dodecan-1-amine.
What is the SMILES notation for tetraazanium;N,N-bis(phosphonatomethyl)dodecan-1-amine?
The canonical SMILES for tetraazanium;N,N-bis(phosphonatomethyl)dodecan-1-amine is CCCCCCCCCCCCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-].[NH4+].[NH4+].[NH4+].[NH4+].
What is the InChIKey of tetraazanium;N,N-bis(phosphonatomethyl)dodecan-1-amine?
The InChIKey is FJILWSMYUHVADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H33NO6P2.4H3N/c1-2-3-4-5-6-7-8-9-10-11-12-15(13-22(16,17)18)14-23(19,20)21;;;;/h2-14H2,1H3,(H2,16,17,18)(H2,19,20,21);4*1H3.
What are the key properties of tetraazanium;N,N-bis(phosphonatomethyl)dodecan-1-amine?
tetraazanium;N,N-bis(phosphonatomethyl)dodecan-1-amine has a molecular weight of 441.49 g/mol, XLogP of 2.46, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tetraazanium;N,N-bis(phosphonatomethyl)dodecan-1-amine is sourced from PubChem (CID 56841330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).