disodium;N,N-bis(phosphonatomethyl)octan-1-amine

C10H21NNa2O6P2-2 — CID 139594264

IUPACdisodium;N,N-bis(phosphonatomethyl)octan-1-amine
SMILESCCCCCCCCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C10H25NO6P2.2Na/c1-2-3-4-5-6-7-8-11(9-18(12,13)14)10-19(15,16)17;;/h2-10H2,1H3,(H2,12,13,14)(H2,15,16,17);;/q;2*+1/p-4
InChIKeyAYAHNBSQGCKBAL-UHFFFAOYSA-J
MW359.21 g/mol
LogP-6.60
Rot. Bonds11

About disodium;N,N-bis(phosphonatomethyl)octan-1-amine

disodium;N,N-bis(phosphonatomethyl)octan-1-amine (PubChem CID 139594264) has the molecular formula C10H21NNa2O6P2-2 and a molecular weight of 359.21 g/mol. Its IUPAC name is disodium;N,N-bis(phosphonatomethyl)octan-1-amine.

Molecular Properties

Compound Namedisodium;N,N-bis(phosphonatomethyl)octan-1-amine
PubChem CID139594264
Molecular FormulaC10H21NNa2O6P2-2
Molecular Weight359.21 g/mol
Exact Mass359.07
IUPAC Namedisodium;N,N-bis(phosphonatomethyl)octan-1-amine
SMILESCCCCCCCCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C10H25NO6P2.2Na/c1-2-3-4-5-6-7-8-11(9-18(12,13)14)10-19(15,16)17;;/h2-10H2,1H3,(H2,12,13,14)(H2,15,16,17);;/q;2*+1/p-4
InChIKeyAYAHNBSQGCKBAL-UHFFFAOYSA-J
XLogP-6.60
TPSA129.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 5-6.60
H-Bond Donors ≤ 50
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
tetraazanium;N,N-bis(phosphonatomethyl)dodecan-1-amine
CID 56841330
tripotassium;[hexyl(phosphonatomethyl)amino]methyl-hydroxyphosphinate
CID 57356771
pentaazanium;N,N,N',N'-tetrakis(phosphonatomethyl)hexane-1,6-diamine
CID 139597643
azane;[hexyl(phosphonomethyl)amino]methylphosphonic acid
CID 170846982
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
N-heptadecyl-N-heptylheptadecan-1-amine
CID 139722683
N,N-dipentyltridecan-1-amine
CID 139723521
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 disodium;N,N-bis(phosphonatomethyl)octan-1-amine?
The IUPAC name of disodium;N,N-bis(phosphonatomethyl)octan-1-amine (CID 139594264) is disodium;N,N-bis(phosphonatomethyl)octan-1-amine.
What is the SMILES notation for disodium;N,N-bis(phosphonatomethyl)octan-1-amine?
The canonical SMILES for disodium;N,N-bis(phosphonatomethyl)octan-1-amine is CCCCCCCCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;N,N-bis(phosphonatomethyl)octan-1-amine?
The InChIKey is AYAHNBSQGCKBAL-UHFFFAOYSA-J. The full InChI is InChI=1S/C10H25NO6P2.2Na/c1-2-3-4-5-6-7-8-11(9-18(12,13)14)10-19(15,16)17;;/h2-10H2,1H3,(H2,12,13,14)(H2,15,16,17);;/q;2*+1/p-4.
What are the key properties of disodium;N,N-bis(phosphonatomethyl)octan-1-amine?
disodium;N,N-bis(phosphonatomethyl)octan-1-amine has a molecular weight of 359.21 g/mol, XLogP of -6.60, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;N,N-bis(phosphonatomethyl)octan-1-amine is sourced from PubChem (CID 139594264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).