CID 157356364

C27H47BN4NaO12 — CID 157356364

IUPAC—
SMILESCC(C=O)CC[N+](=O)[O-].CCC=O.CN1CCOCC1.C[C@@H](CO)CC[N+](=O)[O-].O=C(OCC[N+](=O)[O-])c1ccccc1.[B].[H-].[Na+]
InChIInChI=1S/C9H9NO4.C5H11NO3.C5H9NO3.C5H11NO.C3H6O.B.Na.H/c11-9(14-7-6-10(12)13)8-4-2-1-3-5-8;2*1-5(4-7)2-3-6(8)9;1-6-2-4-7-5-3-6;1-2-3-4;;;/h1-5H,6-7H2;5,7H,2-4H2,1H3;4-5H,2-3H2,1H3;2-5H2,1H3;3H,2H2,1H3;;;/q;;;;;;+1;-1/t;5-;;;;;;/m.1....../s1
InChIKeyUDPJAFNADUVEOL-SUMFIHHYSA-N
MW653.49 g/mol
LogP-0.83
Rot. Bonds13

About CID 157356364

CID 157356364 (PubChem CID 157356364) has the molecular formula C27H47BN4NaO12 and a molecular weight of 653.49 g/mol.

Molecular Properties

Compound NameCID 157356364
PubChem CID157356364
Molecular FormulaC27H47BN4NaO12
Molecular Weight653.49 g/mol
Exact Mass653.32
IUPAC Name—
SMILESCC(C=O)CC[N+](=O)[O-].CCC=O.CN1CCOCC1.C[C@@H](CO)CC[N+](=O)[O-].O=C(OCC[N+](=O)[O-])c1ccccc1.[B].[H-].[Na+]
InChIInChI=1S/C9H9NO4.C5H11NO3.C5H9NO3.C5H11NO.C3H6O.B.Na.H/c11-9(14-7-6-10(12)13)8-4-2-1-3-5-8;2*1-5(4-7)2-3-6(8)9;1-6-2-4-7-5-3-6;1-2-3-4;;;/h1-5H,6-7H2;5,7H,2-4H2,1H3;4-5H,2-3H2,1H3;2-5H2,1H3;3H,2H2,1H3;;;/q;;;;;;+1;-1/t;5-;;;;;;/m.1....../s1
InChIKeyUDPJAFNADUVEOL-SUMFIHHYSA-N
XLogP-0.83
TPSA222.56 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.49
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methylbutanal;2-nitroethyl benzoate
CID 174592843
3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate
CID 50896875
[2-(4-methylpiperazin-1-yl)-2-oxoethyl] benzoate
CID 14033043
4-methylheptyl benzoate
CID 163114376
2-morpholin-4-ylethyl 4-(trifluoromethoxy)benzoate
CID 166930213
bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)ethyl 1-oxidopyridin-1-ium-3-carboxylate
CID 6434410
3-[5-[(Z)-2-nitroprop-1-enyl]-2,3-dihydroindol-1-yl]propyl benzoate
CID 70979179
sodium;hydride;2-oxoethyl benzoate
CID 173453150
2-(4-benzylpiperazin-1-yl)ethyl benzoate
CID 24842101
5-methyldecyl benzoate
CID 100952637
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-(morpholin-4-ylmethyl)benzoate
CID 7769111
[(5R,6S)-5-formyl-6-nitro-9-oxodecyl] benzoate
CID 135006330

Frequently Asked Questions

What is the IUPAC name of CID 157356364?
The IUPAC name of CID 157356364 (CID 157356364) is not available.
What is the SMILES notation for CID 157356364?
The canonical SMILES for CID 157356364 is CC(C=O)CC[N+](=O)[O-].CCC=O.CN1CCOCC1.C[C@@H](CO)CC[N+](=O)[O-].O=C(OCC[N+](=O)[O-])c1ccccc1.[B].[H-].[Na+].
What is the InChIKey of CID 157356364?
The InChIKey is UDPJAFNADUVEOL-SUMFIHHYSA-N. The full InChI is InChI=1S/C9H9NO4.C5H11NO3.C5H9NO3.C5H11NO.C3H6O.B.Na.H/c11-9(14-7-6-10(12)13)8-4-2-1-3-5-8;2*1-5(4-7)2-3-6(8)9;1-6-2-4-7-5-3-6;1-2-3-4;;;/h1-5H,6-7H2;5,7H,2-4H2,1H3;4-5H,2-3H2,1H3;2-5H2,1H3;3H,2H2,1H3;;;/q;;;;;;+1;-1/t;5-;;;;;;/m.1....../s1.
What are the key properties of CID 157356364?
CID 157356364 has a molecular weight of 653.49 g/mol, XLogP of -0.83, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157356364 is sourced from PubChem (CID 157356364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).