CID 139465680

C16H24N3O6S- — CID 139465680

IUPAC—
SMILESNS(=O)[O-].O=[N+]([O-])c1ccccc1OC[C@H]1CC[C@@H](N2CCOCC2)C1
InChIInChI=1S/C16H22N2O4.H3NO2S/c19-18(20)15-3-1-2-4-16(15)22-12-13-5-6-14(11-13)17-7-9-21-10-8-17;1-4(2)3/h1-4,13-14H,5-12H2;1H2,(H,2,3)/p-1/t13-,14+;/m0./s1
InChIKeyVEINBBBAUAZBTB-LMRHVHIWSA-M
MW386.45 g/mol
LogP1.21
Rot. Bonds5

About CID 139465680

CID 139465680 (PubChem CID 139465680) has the molecular formula C16H24N3O6S- and a molecular weight of 386.45 g/mol.

Molecular Properties

Compound NameCID 139465680
PubChem CID139465680
Molecular FormulaC16H24N3O6S-
Molecular Weight386.45 g/mol
Exact Mass386.14
IUPAC Name—
SMILESNS(=O)[O-].O=[N+]([O-])c1ccccc1OC[C@H]1CC[C@@H](N2CCOCC2)C1
InChIInChI=1S/C16H22N2O4.H3NO2S/c19-18(20)15-3-1-2-4-16(15)22-12-13-5-6-14(11-13)17-7-9-21-10-8-17;1-4(2)3/h1-4,13-14H,5-12H2;1H2,(H,2,3)/p-1/t13-,14+;/m0./s1
InChIKeyVEINBBBAUAZBTB-LMRHVHIWSA-M
XLogP1.21
TPSA130.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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1-(4-cyclopentylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone
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CID 7229733
(2-nitrophenyl) 2-morpholin-4-ylacetate
CID 164900000
4-[(3-chloro-2-nitrophenoxy)methyl]oxane
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4-nitro-3-(oxan-4-ylmethoxy)benzaldehyde
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Frequently Asked Questions

What is the IUPAC name of CID 139465680?
The IUPAC name of CID 139465680 (CID 139465680) is not available.
What is the SMILES notation for CID 139465680?
The canonical SMILES for CID 139465680 is NS(=O)[O-].O=[N+]([O-])c1ccccc1OC[C@H]1CC[C@@H](N2CCOCC2)C1.
What is the InChIKey of CID 139465680?
The InChIKey is VEINBBBAUAZBTB-LMRHVHIWSA-M. The full InChI is InChI=1S/C16H22N2O4.H3NO2S/c19-18(20)15-3-1-2-4-16(15)22-12-13-5-6-14(11-13)17-7-9-21-10-8-17;1-4(2)3/h1-4,13-14H,5-12H2;1H2,(H,2,3)/p-1/t13-,14+;/m0./s1.
What are the key properties of CID 139465680?
CID 139465680 has a molecular weight of 386.45 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139465680 is sourced from PubChem (CID 139465680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).