CID 172652800

C18H24NaO8P2 — CID 172652800

IUPAC—
SMILESCC[C@H](c1ccc(OP(=O)(O)O)cc1)[C@@H](CC)c1ccc(OP(=O)(O)O)cc1.[Na]
InChIInChI=1S/C18H24O8P2.Na/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24;/h5-12,17-18H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24);/t17-,18+;
InChIKeyRFQHDESBEJJKCH-GNXQHMNLSA-N
MW453.32 g/mol
LogP3.94
Rot. Bonds9

About CID 172652800

CID 172652800 (PubChem CID 172652800) has the molecular formula C18H24NaO8P2 and a molecular weight of 453.32 g/mol.

Molecular Properties

Compound NameCID 172652800
PubChem CID172652800
Molecular FormulaC18H24NaO8P2
Molecular Weight453.32 g/mol
Exact Mass453.08
IUPAC Name—
SMILESCC[C@H](c1ccc(OP(=O)(O)O)cc1)[C@@H](CC)c1ccc(OP(=O)(O)O)cc1.[Na]
InChIInChI=1S/C18H24O8P2.Na/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24;/h5-12,17-18H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24);/t17-,18+;
InChIKeyRFQHDESBEJJKCH-GNXQHMNLSA-N
XLogP3.94
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.32
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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4-[(3S,4R)-4-(4-methoxyphenyl)hexan-3-yl]phenol
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(4-nonanoylphenyl) dihydrogen phosphate
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magnesium;hydride;phosphono bis(4-propan-2-ylphenyl) phosphate
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[4-[4-[4-(2-methylpropanoyl)phenyl]phenyl]phenyl] dihydrogen phosphate
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Frequently Asked Questions

What is the IUPAC name of CID 172652800?
The IUPAC name of CID 172652800 (CID 172652800) is not available.
What is the SMILES notation for CID 172652800?
The canonical SMILES for CID 172652800 is CC[C@H](c1ccc(OP(=O)(O)O)cc1)[C@@H](CC)c1ccc(OP(=O)(O)O)cc1.[Na].
What is the InChIKey of CID 172652800?
The InChIKey is RFQHDESBEJJKCH-GNXQHMNLSA-N. The full InChI is InChI=1S/C18H24O8P2.Na/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24;/h5-12,17-18H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24);/t17-,18+;.
What are the key properties of CID 172652800?
CID 172652800 has a molecular weight of 453.32 g/mol, XLogP of 3.94, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172652800 is sourced from PubChem (CID 172652800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).