diazanium;N,N-bis(phosphonatomethyl)heptan-1-amine

C9H27N3O6P2-2 — CID 139595023

IUPACdiazanium;N,N-bis(phosphonatomethyl)heptan-1-amine
SMILESCCCCCCCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-].[NH4+].[NH4+]
InChIInChI=1S/C9H23NO6P2.2H3N/c1-2-3-4-5-6-7-10(8-17(11,12)13)9-18(14,15)16;;/h2-9H2,1H3,(H2,11,12,13)(H2,14,15,16);2*1H3/p-2
InChIKeyGCKPSOJHDQNKOM-UHFFFAOYSA-L
MW335.28 g/mol
LogP-0.25
Rot. Bonds10

About diazanium;N,N-bis(phosphonatomethyl)heptan-1-amine

diazanium;N,N-bis(phosphonatomethyl)heptan-1-amine (PubChem CID 139595023) has the molecular formula C9H27N3O6P2-2 and a molecular weight of 335.28 g/mol. Its IUPAC name is diazanium;N,N-bis(phosphonatomethyl)heptan-1-amine.

Molecular Properties

Compound Namediazanium;N,N-bis(phosphonatomethyl)heptan-1-amine
PubChem CID139595023
Molecular FormulaC9H27N3O6P2-2
Molecular Weight335.28 g/mol
Exact Mass335.14
IUPAC Namediazanium;N,N-bis(phosphonatomethyl)heptan-1-amine
SMILESCCCCCCCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-].[NH4+].[NH4+]
InChIInChI=1S/C9H23NO6P2.2H3N/c1-2-3-4-5-6-7-10(8-17(11,12)13)9-18(14,15)16;;/h2-9H2,1H3,(H2,11,12,13)(H2,14,15,16);2*1H3/p-2
InChIKeyGCKPSOJHDQNKOM-UHFFFAOYSA-L
XLogP-0.25
TPSA202.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
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

tetraazanium;N,N-bis(phosphonatomethyl)dodecan-1-amine
CID 56841330
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
heptaazanium;N-[2-[bis(phosphonatomethyl)amino]ethyl]-N,N',N'-tris(phosphonatomethyl)ethane-1,2-diamine
CID 139598087
octaazanium;N,N'-bis[2-[bis(phosphonatomethyl)amino]ethyl]-N,N'-bis(phosphonatomethyl)ethane-1,2-diamine
CID 139596350
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 diazanium;N,N-bis(phosphonatomethyl)heptan-1-amine?
The IUPAC name of diazanium;N,N-bis(phosphonatomethyl)heptan-1-amine (CID 139595023) is diazanium;N,N-bis(phosphonatomethyl)heptan-1-amine.
What is the SMILES notation for diazanium;N,N-bis(phosphonatomethyl)heptan-1-amine?
The canonical SMILES for diazanium;N,N-bis(phosphonatomethyl)heptan-1-amine is CCCCCCCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-].[NH4+].[NH4+].
What is the InChIKey of diazanium;N,N-bis(phosphonatomethyl)heptan-1-amine?
The InChIKey is GCKPSOJHDQNKOM-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H23NO6P2.2H3N/c1-2-3-4-5-6-7-10(8-17(11,12)13)9-18(14,15)16;;/h2-9H2,1H3,(H2,11,12,13)(H2,14,15,16);2*1H3/p-2.
What are the key properties of diazanium;N,N-bis(phosphonatomethyl)heptan-1-amine?
diazanium;N,N-bis(phosphonatomethyl)heptan-1-amine has a molecular weight of 335.28 g/mol, XLogP of -0.25, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;N,N-bis(phosphonatomethyl)heptan-1-amine is sourced from PubChem (CID 139595023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).