pentaazanium;N,N,N',N'-tetrakis(phosphonatomethyl)hexane-1,6-diamine

C10H40N7O12P4-3 — CID 139597643

IUPACpentaazanium;N,N,N',N'-tetrakis(phosphonatomethyl)hexane-1,6-diamine
SMILESO=P([O-])([O-])CN(CCCCCCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)([O-])[O-].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/C10H28N2O12P4.5H3N/c13-25(14,15)7-11(8-26(16,17)18)5-3-1-2-4-6-12(9-27(19,20)21)10-28(22,23)24;;;;;/h1-10H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);5*1H3/p-3
InChIKeyWIFCXSGFALMVIE-UHFFFAOYSA-K
MW574.36 g/mol
LogP-3.48
Rot. Bonds15

About pentaazanium;N,N,N',N'-tetrakis(phosphonatomethyl)hexane-1,6-diamine

pentaazanium;N,N,N',N'-tetrakis(phosphonatomethyl)hexane-1,6-diamine (PubChem CID 139597643) has the molecular formula C10H40N7O12P4-3 and a molecular weight of 574.36 g/mol. Its IUPAC name is pentaazanium;N,N,N',N'-tetrakis(phosphonatomethyl)hexane-1,6-diamine.

Molecular Properties

Compound Namepentaazanium;N,N,N',N'-tetrakis(phosphonatomethyl)hexane-1,6-diamine
PubChem CID139597643
Molecular FormulaC10H40N7O12P4-3
Molecular Weight574.36 g/mol
Exact Mass574.17
IUPAC Namepentaazanium;N,N,N',N'-tetrakis(phosphonatomethyl)hexane-1,6-diamine
SMILESO=P([O-])([O-])CN(CCCCCCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)([O-])[O-].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/C10H28N2O12P4.5H3N/c13-25(14,15)7-11(8-26(16,17)18)5-3-1-2-4-6-12(9-27(19,20)21)10-28(22,23)24;;;;;/h1-10H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);5*1H3/p-3
InChIKeyWIFCXSGFALMVIE-UHFFFAOYSA-K
XLogP-3.48
TPSA441.74 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.36
LogP ≤ 5-3.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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
tetraazanium;N,N-bis(phosphonatomethyl)dodecan-1-amine
CID 56841330
disodium;N,N-bis(phosphonatomethyl)octan-1-amine
CID 139594264
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
undecaazanium;N,N'-bis[2-[bis(phosphonatomethyl)amino]ethyl]-N,N'-bis(phosphonatomethyl)ethane-1,2-diamine;hydron
CID 56841295
diazanium;1-phosphonato-N,N-bis(phosphonatomethyl)methanamine
CID 139597306
octasodium;N'-[2-[bis(phosphonatomethyl)amino]ethyl]-N-[2-[2-[bis(phosphonatomethyl)amino]ethyl-(phosphonatomethyl)amino]ethyl]-N,N'-bis(phosphonatomethyl)ethane-1,2-diamine
CID 139597076
hexapotassium;hydron;N,N,N',N'-tetrakis(phosphonatomethyl)ethane-1,2-diamine
CID 56842167
diazanium;2-[bis(phosphonatomethyl)amino]ethanol
CID 139597526
tripotassium;[hexyl(phosphonatomethyl)amino]methyl-hydroxyphosphinate
CID 57356771
octapotassium;N'-[2-[bis(phosphonatomethyl)amino]ethyl]-N-[2-[2-[bis(phosphonatomethyl)amino]ethyl-(phosphonatomethyl)amino]ethyl]-N,N'-bis(phosphonatomethyl)ethane-1,2-diamine;hydron
CID 56844047

Frequently Asked Questions

What is the IUPAC name of pentaazanium;N,N,N',N'-tetrakis(phosphonatomethyl)hexane-1,6-diamine?
The IUPAC name of pentaazanium;N,N,N',N'-tetrakis(phosphonatomethyl)hexane-1,6-diamine (CID 139597643) is pentaazanium;N,N,N',N'-tetrakis(phosphonatomethyl)hexane-1,6-diamine.
What is the SMILES notation for pentaazanium;N,N,N',N'-tetrakis(phosphonatomethyl)hexane-1,6-diamine?
The canonical SMILES for pentaazanium;N,N,N',N'-tetrakis(phosphonatomethyl)hexane-1,6-diamine is O=P([O-])([O-])CN(CCCCCCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)([O-])[O-].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].
What is the InChIKey of pentaazanium;N,N,N',N'-tetrakis(phosphonatomethyl)hexane-1,6-diamine?
The InChIKey is WIFCXSGFALMVIE-UHFFFAOYSA-K. The full InChI is InChI=1S/C10H28N2O12P4.5H3N/c13-25(14,15)7-11(8-26(16,17)18)5-3-1-2-4-6-12(9-27(19,20)21)10-28(22,23)24;;;;;/h1-10H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);5*1H3/p-3.
What are the key properties of pentaazanium;N,N,N',N'-tetrakis(phosphonatomethyl)hexane-1,6-diamine?
pentaazanium;N,N,N',N'-tetrakis(phosphonatomethyl)hexane-1,6-diamine has a molecular weight of 574.36 g/mol, XLogP of -3.48, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for pentaazanium;N,N,N',N'-tetrakis(phosphonatomethyl)hexane-1,6-diamine is sourced from PubChem (CID 139597643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).