CID 175824171

C12H21NNaO8P2 — CID 175824171

IUPAC—
SMILESO=C(NCCCC(O)(P(=O)(O)O)P(=O)(O)O)C1CC2C=CC1C2.[Na]
InChIInChI=1S/C12H21NO8P2.Na/c14-11(10-7-8-2-3-9(10)6-8)13-5-1-4-12(15,22(16,17)18)23(19,20)21;/h2-3,8-10,15H,1,4-7H2,(H,13,14)(H2,16,17,18)(H2,19,20,21);
InChIKeyGRTIAWOZHBFRQP-UHFFFAOYSA-N
MW392.24 g/mol
LogP-0.28
Rot. Bonds7

About CID 175824171

CID 175824171 (PubChem CID 175824171) has the molecular formula C12H21NNaO8P2 and a molecular weight of 392.24 g/mol.

Molecular Properties

Compound NameCID 175824171
PubChem CID175824171
Molecular FormulaC12H21NNaO8P2
Molecular Weight392.24 g/mol
Exact Mass392.06
IUPAC Name—
SMILESO=C(NCCCC(O)(P(=O)(O)O)P(=O)(O)O)C1CC2C=CC1C2.[Na]
InChIInChI=1S/C12H21NO8P2.Na/c14-11(10-7-8-2-3-9(10)6-8)13-5-1-4-12(15,22(16,17)18)23(19,20)21;/h2-3,8-10,15H,1,4-7H2,(H,13,14)(H2,16,17,18)(H2,19,20,21);
InChIKeyGRTIAWOZHBFRQP-UHFFFAOYSA-N
XLogP-0.28
TPSA164.39 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.24
LogP ≤ 5-0.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-oxohexyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 145444587
N-hex-5-ynylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 103758684
(1R,2S,4S)-N-[3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 124855759
(1R,2S,4S)-N-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 124855758
N-(2-hydroxy-2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 65110649
methyl 6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoate
CID 43404648
ethyl 4-[[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butanoate
CID 95358495
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 106244731
N-(2-piperazin-1-ylethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 43600247
2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)acetic acid
CID 24691859
N-(4-dimethylphosphanyl-4-methylphosphanylbutyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 167178973
N-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 54017402

Frequently Asked Questions

What is the IUPAC name of CID 175824171?
The IUPAC name of CID 175824171 (CID 175824171) is not available.
What is the SMILES notation for CID 175824171?
The canonical SMILES for CID 175824171 is O=C(NCCCC(O)(P(=O)(O)O)P(=O)(O)O)C1CC2C=CC1C2.[Na].
What is the InChIKey of CID 175824171?
The InChIKey is GRTIAWOZHBFRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO8P2.Na/c14-11(10-7-8-2-3-9(10)6-8)13-5-1-4-12(15,22(16,17)18)23(19,20)21;/h2-3,8-10,15H,1,4-7H2,(H,13,14)(H2,16,17,18)(H2,19,20,21);.
What are the key properties of CID 175824171?
CID 175824171 has a molecular weight of 392.24 g/mol, XLogP of -0.28, 7 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175824171 is sourced from PubChem (CID 175824171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).