CID 119079653

C21H21NNaO3Se — CID 119079653

IUPAC—
SMILESCC[C@@H](C)[C@@H](/N=C(\[O-])OCC1c2ccccc2-c2ccccc21)C(=O)[Se].[Na+]
InChIInChI=1S/C21H22NO3Se.Na/c1-3-13(2)19(20(23)26)22-21(24)25-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18;/h4-11,13,18-19H,3,12H2,1-2H3,(H,22,24);/q;+1/p-1/t13-,19-;/m1./s1
InChIKeyGAVSUGSCXZXFQD-NXDRBNLFSA-M
MW437.35 g/mol
LogP-0.35
Rot. Bonds6

About CID 119079653

CID 119079653 (PubChem CID 119079653) has the molecular formula C21H21NNaO3Se and a molecular weight of 437.35 g/mol.

Molecular Properties

Compound NameCID 119079653
PubChem CID119079653
Molecular FormulaC21H21NNaO3Se
Molecular Weight437.35 g/mol
Exact Mass438.06
IUPAC Name—
SMILESCC[C@@H](C)[C@@H](/N=C(\[O-])OCC1c2ccccc2-c2ccccc21)C(=O)[Se].[Na+]
InChIInChI=1S/C21H22NO3Se.Na/c1-3-13(2)19(20(23)26)22-21(24)25-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18;/h4-11,13,18-19H,3,12H2,1-2H3,(H,22,24);/q;+1/p-1/t13-,19-;/m1./s1
InChIKeyGAVSUGSCXZXFQD-NXDRBNLFSA-M
XLogP-0.35
TPSA61.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.35
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(9H-fluoren-9-ylmethoxy)-N-(1-methoxy-1-oxopentan-2-yl)methanimidate
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(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992514
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992511
1-(9H-fluoren-9-ylmethoxy)-N-[5-[[9H-fluoren-9-ylmethoxy(oxido)methylidene]amino]-6-oxoheptyl]methanimidate
CID 59467860
CID 101486184
CID 101486184
9H-fluoren-9-ylmethyl 2-amino-3-methylbutanoate
CID 4038449
(2R,3R)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)pentanoic acid
CID 97114151
9H-fluoren-9-ylmethyl N-[(2R)-pentan-2-yl]carbamate
CID 142703958
2-(9H-fluoren-9-ylmethoxycarbonylimino)-3-methylbutanoic acid
CID 123912922
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate
CID 6950285
9H-fluoren-9-ylmethyl 2-bromoacetate
CID 86059891

Frequently Asked Questions

What is the IUPAC name of CID 119079653?
The IUPAC name of CID 119079653 (CID 119079653) is not available.
What is the SMILES notation for CID 119079653?
The canonical SMILES for CID 119079653 is CC[C@@H](C)[C@@H](/N=C(\[O-])OCC1c2ccccc2-c2ccccc21)C(=O)[Se].[Na+].
What is the InChIKey of CID 119079653?
The InChIKey is GAVSUGSCXZXFQD-NXDRBNLFSA-M. The full InChI is InChI=1S/C21H22NO3Se.Na/c1-3-13(2)19(20(23)26)22-21(24)25-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18;/h4-11,13,18-19H,3,12H2,1-2H3,(H,22,24);/q;+1/p-1/t13-,19-;/m1./s1.
What are the key properties of CID 119079653?
CID 119079653 has a molecular weight of 437.35 g/mol, XLogP of -0.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 119079653 is sourced from PubChem (CID 119079653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).