CID 59034163

C9H13NNa4O7P2 — CID 59034163

IUPAC—
SMILESNC(CC(O)(P(=O)([O-])O)P(=O)([O-])O)c1ccccc1.[Na+].[Na+].[Na].[Na]
InChIInChI=1S/C9H15NO7P2.4Na/c10-8(7-4-2-1-3-5-7)6-9(11,18(12,13)14)19(15,16)17;;;;/h1-5,8,11H,6,10H2,(H2,12,13,14)(H2,15,16,17);;;;/q;;;2*+1/p-2
InChIKeyBDIDMQMNYXMGNJ-UHFFFAOYSA-L
MW401.11 g/mol
LogP-7.94
Rot. Bonds5

About CID 59034163

CID 59034163 (PubChem CID 59034163) has the molecular formula C9H13NNa4O7P2 and a molecular weight of 401.11 g/mol.

Molecular Properties

Compound NameCID 59034163
PubChem CID59034163
Molecular FormulaC9H13NNa4O7P2
Molecular Weight401.11 g/mol
Exact Mass400.98
IUPAC Name—
SMILESNC(CC(O)(P(=O)([O-])O)P(=O)([O-])O)c1ccccc1.[Na+].[Na+].[Na].[Na]
InChIInChI=1S/C9H15NO7P2.4Na/c10-8(7-4-2-1-3-5-7)6-9(11,18(12,13)14)19(15,16)17;;;;/h1-5,8,11H,6,10H2,(H2,12,13,14)(H2,15,16,17);;;;/q;;;2*+1/p-2
InChIKeyBDIDMQMNYXMGNJ-UHFFFAOYSA-L
XLogP-7.94
TPSA166.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.11
LogP ≤ 5-7.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-3-phenyl-1-phosphonopropyl)phosphonic acid
CID 18757018
sodium 3-amino-3-phenylpropanoate
CID 67838286
(1,3-dihydroxy-3-phenyl-1-phosphonopropyl)phosphonic acid
CID 13487796
diphenylmethanamine;phosphoric acid
CID 67153031
5-amino-3,3-dimethyl-5-phenylpentanamide
CID 62933322
(5-amino-5-phenylpentyl)phosphonic acid
CID 138720768
[(S)-amino(phenyl)methyl]phosphonic acid;hydrochloride
CID 138987682
disodium;hydroxy-[1-hydroxy-2-(3-phenylimidazol-1-ium-1-yl)-1-phosphonatoethyl]phosphinate
CID 121350811
3-amino-3-phenylpropane-1-sulfonic acid
CID 11976922
3-amino-N-ethyl-3-phenyl-N-propan-2-ylpropanamide;hydrochloride
CID 119949409
bis[(R)-hydroxy(phenyl)methyl]phosphinate
CID 51394422
zinc;tris((2S)-2-amino-2-phenylethanol);dichloride
CID 175904832

Frequently Asked Questions

What is the IUPAC name of CID 59034163?
The IUPAC name of CID 59034163 (CID 59034163) is not available.
What is the SMILES notation for CID 59034163?
The canonical SMILES for CID 59034163 is NC(CC(O)(P(=O)([O-])O)P(=O)([O-])O)c1ccccc1.[Na+].[Na+].[Na].[Na].
What is the InChIKey of CID 59034163?
The InChIKey is BDIDMQMNYXMGNJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H15NO7P2.4Na/c10-8(7-4-2-1-3-5-7)6-9(11,18(12,13)14)19(15,16)17;;;;/h1-5,8,11H,6,10H2,(H2,12,13,14)(H2,15,16,17);;;;/q;;;2*+1/p-2.
What are the key properties of CID 59034163?
CID 59034163 has a molecular weight of 401.11 g/mol, XLogP of -7.94, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59034163 is sourced from PubChem (CID 59034163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).