CID 173084033

C17H38Na3O5P2 — CID 173084033

IUPAC—
SMILESCCCCCCCCCC(C)P(=O)(O)C(CCCCC)P(=O)(O)O.[Na].[Na].[Na]
InChIInChI=1S/C17H38O5P2.3Na/c1-4-6-8-9-10-11-13-14-16(3)23(18,19)17(24(20,21)22)15-12-7-5-2;;;/h16-17H,4-15H2,1-3H3,(H,18,19)(H2,20,21,22);;;
InChIKeyXFFHFEPZEYDLAM-UHFFFAOYSA-N
MW453.40 g/mol
LogP4.73
Rot. Bonds15

About CID 173084033

CID 173084033 (PubChem CID 173084033) has the molecular formula C17H38Na3O5P2 and a molecular weight of 453.40 g/mol.

Molecular Properties

Compound NameCID 173084033
PubChem CID173084033
Molecular FormulaC17H38Na3O5P2
Molecular Weight453.40 g/mol
Exact Mass453.19
IUPAC Name—
SMILESCCCCCCCCCC(C)P(=O)(O)C(CCCCC)P(=O)(O)O.[Na].[Na].[Na]
InChIInChI=1S/C17H38O5P2.3Na/c1-4-6-8-9-10-11-13-14-16(3)23(18,19)17(24(20,21)22)15-12-7-5-2;;;/h16-17H,4-15H2,1-3H3,(H,18,19)(H2,20,21,22);;;
InChIKeyXFFHFEPZEYDLAM-UHFFFAOYSA-N
XLogP4.73
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

1-[hydroxy(undecan-2-yl)phosphoryl]hexylphosphonic acid
CID 91604537
1-phosphonododecylphosphonic acid
CID 6454178
1-phosphonoicosylphosphonic acid
CID 139609780
decan-2-ylphosphonic acid
CID 22076607
heptadecan-2-ylphosphonic acid
CID 86620819
octan-2-ylphosphonic acid
CID 18365588
1-[hydroxy(methyl)phosphoryl]undecylphosphonic acid
CID 21054126
2,2-diphosphonoethyl-dimethyl-octylphosphanium
CID 25023873
2-hydroxyethyl(trimethyl)azanium;octadecan-2-ylphosphonic acid
CID 174495671
1,12,12-triphosphonododecylphosphonic acid
CID 175021519
7,9-dimethylpentadecan-8-ylphosphonic acid
CID 54001139
[(1R)-1-[hydroxy(pent-4-enyl)phosphoryl]undecyl]phosphonic acid
CID 129390512

Frequently Asked Questions

What is the IUPAC name of CID 173084033?
The IUPAC name of CID 173084033 (CID 173084033) is not available.
What is the SMILES notation for CID 173084033?
The canonical SMILES for CID 173084033 is CCCCCCCCCC(C)P(=O)(O)C(CCCCC)P(=O)(O)O.[Na].[Na].[Na].
What is the InChIKey of CID 173084033?
The InChIKey is XFFHFEPZEYDLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38O5P2.3Na/c1-4-6-8-9-10-11-13-14-16(3)23(18,19)17(24(20,21)22)15-12-7-5-2;;;/h16-17H,4-15H2,1-3H3,(H,18,19)(H2,20,21,22);;;.
What are the key properties of CID 173084033?
CID 173084033 has a molecular weight of 453.40 g/mol, XLogP of 4.73, 15 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173084033 is sourced from PubChem (CID 173084033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).