CID 70927041

C14H21N4O6S- — CID 70927041

IUPAC—
SMILESCN(c1ccccc1[N+](=O)[O-])[C@@H]1CN(C2COC2)CCO1.NS(=O)[O-]
InChIInChI=1S/C14H19N3O4.H3NO2S/c1-15(12-4-2-3-5-13(12)17(18)19)14-8-16(6-7-21-14)11-9-20-10-11;1-4(2)3/h2-5,11,14H,6-10H2,1H3;1H2,(H,2,3)/p-1/t14-;/m0./s1
InChIKeyMNAMUIVUMMBUHL-UQKRIMTDSA-M
MW373.41 g/mol
LogP-0.17
Rot. Bonds4

About CID 70927041

CID 70927041 (PubChem CID 70927041) has the molecular formula C14H21N4O6S- and a molecular weight of 373.41 g/mol.

Molecular Properties

Compound NameCID 70927041
PubChem CID70927041
Molecular FormulaC14H21N4O6S-
Molecular Weight373.41 g/mol
Exact Mass373.12
IUPAC Name—
SMILESCN(c1ccccc1[N+](=O)[O-])[C@@H]1CN(C2COC2)CCO1.NS(=O)[O-]
InChIInChI=1S/C14H19N3O4.H3NO2S/c1-15(12-4-2-3-5-13(12)17(18)19)14-8-16(6-7-21-14)11-9-20-10-11;1-4(2)3/h2-5,11,14H,6-10H2,1H3;1H2,(H,2,3)/p-1/t14-;/m0./s1
InChIKeyMNAMUIVUMMBUHL-UQKRIMTDSA-M
XLogP-0.17
TPSA134.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of CID 70927041?
The IUPAC name of CID 70927041 (CID 70927041) is not available.
What is the SMILES notation for CID 70927041?
The canonical SMILES for CID 70927041 is CN(c1ccccc1[N+](=O)[O-])[C@@H]1CN(C2COC2)CCO1.NS(=O)[O-].
What is the InChIKey of CID 70927041?
The InChIKey is MNAMUIVUMMBUHL-UQKRIMTDSA-M. The full InChI is InChI=1S/C14H19N3O4.H3NO2S/c1-15(12-4-2-3-5-13(12)17(18)19)14-8-16(6-7-21-14)11-9-20-10-11;1-4(2)3/h2-5,11,14H,6-10H2,1H3;1H2,(H,2,3)/p-1/t14-;/m0./s1.
What are the key properties of CID 70927041?
CID 70927041 has a molecular weight of 373.41 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70927041 is sourced from PubChem (CID 70927041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).