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

C15H30N5Na8O21P7-6 — CID 139597076

IUPACoctasodium;N'-[2-[bis(phosphonatomethyl)amino]ethyl]-N-[2-[2-[bis(phosphonatomethyl)amino]ethyl-(phosphonatomethyl)amino]ethyl]-N,N'-bis(phosphonatomethyl)ethane-1,2-diamine
SMILESO=P([O-])([O-])CN(CCN(CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)([O-])[O-])CCN(CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C15H44N5O21P7.8Na/c21-42(22,23)9-16(1-3-17(10-43(24,25)26)5-7-19(12-45(30,31)32)13-46(33,34)35)2-4-18(11-44(27,28)29)6-8-20(14-47(36,37)38)15-48(39,40)41;;;;;;;;/h1-15H2,(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)(H2,33,34,35)(H2,36,37,38)(H2,39,40,41);;;;;;;;/q;8*+1/p-14
InChIKeySHOUYMGNRPXZJG-UHFFFAOYSA-A
MW1017.16 g/mol
LogP-36.37
Rot. Bonds26

About 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

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 (PubChem CID 139597076) has the molecular formula C15H30N5Na8O21P7-6 and a molecular weight of 1017.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameoctasodium;N'-[2-[bis(phosphonatomethyl)amino]ethyl]-N-[2-[2-[bis(phosphonatomethyl)amino]ethyl-(phosphonatomethyl)amino]ethyl]-N,N'-bis(phosphonatomethyl)ethane-1,2-diamine
PubChem CID139597076
Molecular FormulaC15H30N5Na8O21P7-6
Molecular Weight1017.16 g/mol
Exact Mass1016.88
IUPAC Nameoctasodium;N'-[2-[bis(phosphonatomethyl)amino]ethyl]-N-[2-[2-[bis(phosphonatomethyl)amino]ethyl-(phosphonatomethyl)amino]ethyl]-N,N'-bis(phosphonatomethyl)ethane-1,2-diamine
SMILESO=P([O-])([O-])CN(CCN(CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)([O-])[O-])CCN(CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C15H44N5O21P7.8Na/c21-42(22,23)9-16(1-3-17(10-43(24,25)26)5-7-19(12-45(30,31)32)13-46(33,34)35)2-4-18(11-44(27,28)29)6-8-20(14-47(36,37)38)15-48(39,40)41;;;;;;;;/h1-15H2,(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)(H2,33,34,35)(H2,36,37,38)(H2,39,40,41);;;;;;;;/q;8*+1/p-14
InChIKeySHOUYMGNRPXZJG-UHFFFAOYSA-A
XLogP-36.37
TPSA458.53 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds26
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.16
LogP ≤ 5-36.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
undecaazanium;N,N'-bis[2-[bis(phosphonatomethyl)amino]ethyl]-N,N'-bis(phosphonatomethyl)ethane-1,2-diamine;hydron
CID 56841295
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
hexapotassium;hydron;N,N,N',N'-tetrakis(phosphonatomethyl)ethane-1,2-diamine
CID 56842167
decasodium;[bis[2-[bis(phosphonatomethyl)amino]ethyl]amino]methylphosphonic acid
CID 20849339
octaazanium bis([phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl(phosphonomethyl)amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]methylphosphonic acid)
CID 90477617
disodium;2-[2-hydroxyethyl(phosphonatomethyl)amino]ethanol;trihydrate
CID 139796493
pentaazanium;N,N,N',N'-tetrakis(phosphonatomethyl)hexane-1,6-diamine
CID 139597643
diazanium;1-phosphonato-N,N-bis(phosphonatomethyl)methanamine
CID 139597306
diazanium;2-[bis(phosphonatomethyl)amino]ethanol
CID 139597526
tripotassium;[2-[bis(phosphonomethyl)amino]ethyl-(phosphonatomethyl)amino]methyl-hydroxyphosphinate
CID 170846888

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=P([O-])([O-])CN(CCN(CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)([O-])[O-])CCN(CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is SHOUYMGNRPXZJG-UHFFFAOYSA-A. The full InChI is InChI=1S/C15H44N5O21P7.8Na/c21-42(22,23)9-16(1-3-17(10-43(24,25)26)5-7-19(12-45(30,31)32)13-46(33,34)35)2-4-18(11-44(27,28)29)6-8-20(14-47(36,37)38)15-48(39,40)41;;;;;;;;/h1-15H2,(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)(H2,33,34,35)(H2,36,37,38)(H2,39,40,41);;;;;;;;/q;8*+1/p-14.
What are the key properties of 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?
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 has a molecular weight of 1017.16 g/mol, XLogP of -36.37, 26 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139597076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).