CID 170846760

C10H28N2Na5O12P4 — CID 170846760

IUPAC—
SMILESO=P(O)(O)CN(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O.[Na].[Na].[Na].[Na].[Na]
InChIInChI=1S/C10H28N2O12P4.5Na/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);;;;;
InChIKeyHHGBFSPJOWIMCK-UHFFFAOYSA-N
MW607.18 g/mol
LogP-2.21
Rot. Bonds15

About CID 170846760

CID 170846760 (PubChem CID 170846760) has the molecular formula C10H28N2Na5O12P4 and a molecular weight of 607.18 g/mol.

Molecular Properties

Compound NameCID 170846760
PubChem CID170846760
Molecular FormulaC10H28N2Na5O12P4
Molecular Weight607.18 g/mol
Exact Mass607.01
IUPAC Name—
SMILESO=P(O)(O)CN(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O.[Na].[Na].[Na].[Na].[Na]
InChIInChI=1S/C10H28N2O12P4.5Na/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);;;;;
InChIKeyHHGBFSPJOWIMCK-UHFFFAOYSA-N
XLogP-2.21
TPSA236.60 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.18
LogP ≤ 5-2.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

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

[12-[bis(phosphonomethyl)amino]dodecyl-(phosphonomethyl)amino]methylphosphonic acid
CID 50906180
azane;[6-[bis(phosphonomethyl)amino]hexyl-(phosphonomethyl)amino]methylphosphonic acid
CID 170845455
[6-[bis(phosphonomethyl)amino]hexyl-[[hydroxy(methyl)phosphoryl]methyl]amino]methylphosphonic acid
CID 59414854
azane;[hexyl(phosphonomethyl)amino]methylphosphonic acid
CID 170846982
CID 131887973
CID 131887973
[4-(dimethylamino)butyl-(phosphonomethyl)amino]methylphosphonic acid
CID 20776526
[2-[bis(phosphonomethyl)amino]ethyl-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
CID 10351468
[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
[3-[bis(2-hydroxyethyl)amino]propyl-(phosphonomethyl)amino]methylphosphonic acid
CID 87658738
[2-[bis[2-[bis(phosphonomethyl)amino]ethyl]amino]ethyl-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
CID 131954736
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

Frequently Asked Questions

What is the IUPAC name of CID 170846760?
The IUPAC name of CID 170846760 (CID 170846760) is not available.
What is the SMILES notation for CID 170846760?
The canonical SMILES for CID 170846760 is O=P(O)(O)CN(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O.[Na].[Na].[Na].[Na].[Na].
What is the InChIKey of CID 170846760?
The InChIKey is HHGBFSPJOWIMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H28N2O12P4.5Na/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);;;;;.
What are the key properties of CID 170846760?
CID 170846760 has a molecular weight of 607.18 g/mol, XLogP of -2.21, 15 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170846760 is sourced from PubChem (CID 170846760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).