CID 131887973

C12H36N4Na6O18P6 — CID 131887973

IUPAC—
SMILESO=P(O)(O)CN(CCN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O.[Na].[Na].[Na].[Na].[Na].[Na]
InChIInChI=1S/C12H36N4O18P6.6Na/c17-35(18,19)7-13(3-5-15(9-37(23,24)25)10-38(26,27)28)1-2-14(8-36(20,21)22)4-6-16(11-39(29,30)31)12-40(32,33)34;;;;;;/h1-12H2,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34);;;;;;
InChIKeyHIXDJXCRZOLURG-UHFFFAOYSA-N
MW848.21 g/mol
LogP-5.28
Rot. Bonds21

About CID 131887973

CID 131887973 (PubChem CID 131887973) has the molecular formula C12H36N4Na6O18P6 and a molecular weight of 848.21 g/mol.

Molecular Properties

Compound NameCID 131887973
PubChem CID131887973
Molecular FormulaC12H36N4Na6O18P6
Molecular Weight848.21 g/mol
Exact Mass847.98
IUPAC Name—
SMILESO=P(O)(O)CN(CCN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O.[Na].[Na].[Na].[Na].[Na].[Na]
InChIInChI=1S/C12H36N4O18P6.6Na/c17-35(18,19)7-13(3-5-15(9-37(23,24)25)10-38(26,27)28)1-2-14(8-36(20,21)22)4-6-16(11-39(29,30)31)12-40(32,33)34;;;;;;/h1-12H2,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34);;;;;;
InChIKeyHIXDJXCRZOLURG-UHFFFAOYSA-N
XLogP-5.28
TPSA358.14 Ų
H-Bond Donors12
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.21
LogP ≤ 5-5.28
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[2-[bis(phosphonomethyl)amino]ethyl-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
CID 10351468
potassium [2-[bis(phosphonomethyl)amino]ethyl-[2-[2-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
CID 119057739
[2-[bis[2-[bis(phosphonomethyl)amino]ethyl]amino]ethyl-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
CID 131954736
potassium [bis[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
CID 119057732
[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid;gadolinium-153
CID 11758054
[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid;iron(2+)
CID 85470345
CID 170846760
CID 170846760
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
decasodium;[bis[2-[bis(phosphonatomethyl)amino]ethyl]amino]methylphosphonic acid
CID 20849339
[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methyl-trihydroxyphosphanium
CID 89204216
[12-[bis(phosphonomethyl)amino]dodecyl-(phosphonomethyl)amino]methylphosphonic acid
CID 50906180
azane;[6-[bis(phosphonomethyl)amino]hexyl-(phosphonomethyl)amino]methylphosphonic acid
CID 170845455

Frequently Asked Questions

What is the IUPAC name of CID 131887973?
The IUPAC name of CID 131887973 (CID 131887973) is not available.
What is the SMILES notation for CID 131887973?
The canonical SMILES for CID 131887973 is O=P(O)(O)CN(CCN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O.[Na].[Na].[Na].[Na].[Na].[Na].
What is the InChIKey of CID 131887973?
The InChIKey is HIXDJXCRZOLURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H36N4O18P6.6Na/c17-35(18,19)7-13(3-5-15(9-37(23,24)25)10-38(26,27)28)1-2-14(8-36(20,21)22)4-6-16(11-39(29,30)31)12-40(32,33)34;;;;;;/h1-12H2,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34);;;;;;.
What are the key properties of CID 131887973?
CID 131887973 has a molecular weight of 848.21 g/mol, XLogP of -5.28, 21 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131887973 is sourced from PubChem (CID 131887973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).