CID 59034091

C5H13NNa4O6P2 — CID 59034091

IUPAC—
SMILESCCC(N)CC(P(=O)([O-])O)P(=O)([O-])O.[Na+].[Na+].[Na].[Na]
InChIInChI=1S/C5H15NO6P2.4Na/c1-2-4(6)3-5(13(7,8)9)14(10,11)12;;;;/h4-5H,2-3,6H2,1H3,(H2,7,8,9)(H2,10,11,12);;;;/q;;;2*+1/p-2
InChIKeyQQKDZTPMQSAGKF-UHFFFAOYSA-L
MW337.07 g/mol
LogP-8.22
Rot. Bonds5

About CID 59034091

CID 59034091 (PubChem CID 59034091) has the molecular formula C5H13NNa4O6P2 and a molecular weight of 337.07 g/mol.

Molecular Properties

Compound NameCID 59034091
PubChem CID59034091
Molecular FormulaC5H13NNa4O6P2
Molecular Weight337.07 g/mol
Exact Mass336.98
IUPAC Name—
SMILESCCC(N)CC(P(=O)([O-])O)P(=O)([O-])O.[Na+].[Na+].[Na].[Na]
InChIInChI=1S/C5H15NO6P2.4Na/c1-2-4(6)3-5(13(7,8)9)14(10,11)12;;;;/h4-5H,2-3,6H2,1H3,(H2,7,8,9)(H2,10,11,12);;;;/q;;;2*+1/p-2
InChIKeyQQKDZTPMQSAGKF-UHFFFAOYSA-L
XLogP-8.22
TPSA146.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.07
LogP ≤ 5-8.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 176986866
4-amino-2-hydroxyhexanamide
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1-aminopropan-1-ol;butane;phosphoric acid
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3,10-diaminododecane-5,8-diol
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sodium;ethanolate;phosphoric acid
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Frequently Asked Questions

What is the IUPAC name of CID 59034091?
The IUPAC name of CID 59034091 (CID 59034091) is not available.
What is the SMILES notation for CID 59034091?
The canonical SMILES for CID 59034091 is CCC(N)CC(P(=O)([O-])O)P(=O)([O-])O.[Na+].[Na+].[Na].[Na].
What is the InChIKey of CID 59034091?
The InChIKey is QQKDZTPMQSAGKF-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H15NO6P2.4Na/c1-2-4(6)3-5(13(7,8)9)14(10,11)12;;;;/h4-5H,2-3,6H2,1H3,(H2,7,8,9)(H2,10,11,12);;;;/q;;;2*+1/p-2.
What are the key properties of CID 59034091?
CID 59034091 has a molecular weight of 337.07 g/mol, XLogP of -8.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59034091 is sourced from PubChem (CID 59034091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).