CID 173007815

C18H22K3NO6PS — CID 173007815

IUPAC—
SMILESCCn1c2ccccc2c2cc(CCCC(P(=O)(O)O)S(=O)(=O)O)ccc21.[K].[K].[K]
InChIInChI=1S/C18H22NO6PS.3K/c1-2-19-16-8-4-3-7-14(16)15-12-13(10-11-17(15)19)6-5-9-18(26(20,21)22)27(23,24)25;;;/h3-4,7-8,10-12,18H,2,5-6,9H2,1H3,(H2,20,21,22)(H,23,24,25);;;
InChIKeyQYTVMTAHVAJSPN-UHFFFAOYSA-N
MW528.71 g/mol
LogP2.39
Rot. Bonds7

About CID 173007815

CID 173007815 (PubChem CID 173007815) has the molecular formula C18H22K3NO6PS and a molecular weight of 528.71 g/mol.

Molecular Properties

Compound NameCID 173007815
PubChem CID173007815
Molecular FormulaC18H22K3NO6PS
Molecular Weight528.71 g/mol
Exact Mass527.98
IUPAC Name—
SMILESCCn1c2ccccc2c2cc(CCCC(P(=O)(O)O)S(=O)(=O)O)ccc21.[K].[K].[K]
InChIInChI=1S/C18H22NO6PS.3K/c1-2-19-16-8-4-3-7-14(16)15-12-13(10-11-17(15)19)6-5-9-18(26(20,21)22)27(23,24)25;;;/h3-4,7-8,10-12,18H,2,5-6,9H2,1H3,(H2,20,21,22)(H,23,24,25);;;
InChIKeyQYTVMTAHVAJSPN-UHFFFAOYSA-N
XLogP2.39
TPSA116.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.71
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 173007815?
The IUPAC name of CID 173007815 (CID 173007815) is not available.
What is the SMILES notation for CID 173007815?
The canonical SMILES for CID 173007815 is CCn1c2ccccc2c2cc(CCCC(P(=O)(O)O)S(=O)(=O)O)ccc21.[K].[K].[K].
What is the InChIKey of CID 173007815?
The InChIKey is QYTVMTAHVAJSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22NO6PS.3K/c1-2-19-16-8-4-3-7-14(16)15-12-13(10-11-17(15)19)6-5-9-18(26(20,21)22)27(23,24)25;;;/h3-4,7-8,10-12,18H,2,5-6,9H2,1H3,(H2,20,21,22)(H,23,24,25);;;.
What are the key properties of CID 173007815?
CID 173007815 has a molecular weight of 528.71 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173007815 is sourced from PubChem (CID 173007815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).