CID 161011543

C34H48B2N6O8 — CID 161011543

IUPAC—
SMILESO=C(Cc1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N1CCOCC1.O=C(Cc1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N1CCOCC1.[B][B].[H][H]
InChIInChI=1S/2C17H23N3O4.B2.H2/c2*21-17(19-8-10-24-11-9-19)13-14-4-5-15(16(12-14)20(22)23)18-6-2-1-3-7-18;1-2;/h2*4-5,12H,1-3,6-11,13H2;;1H
InChIKeyLEGIPSGHAKRTFA-UHFFFAOYSA-N
MW690.42 g/mol
LogP3.46
Rot. Bonds8

About CID 161011543

CID 161011543 (PubChem CID 161011543) has the molecular formula C34H48B2N6O8 and a molecular weight of 690.42 g/mol.

Molecular Properties

Compound NameCID 161011543
PubChem CID161011543
Molecular FormulaC34H48B2N6O8
Molecular Weight690.42 g/mol
Exact Mass690.37
IUPAC Name—
SMILESO=C(Cc1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N1CCOCC1.O=C(Cc1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N1CCOCC1.[B][B].[H][H]
InChIInChI=1S/2C17H23N3O4.B2.H2/c2*21-17(19-8-10-24-11-9-19)13-14-4-5-15(16(12-14)20(22)23)18-6-2-1-3-7-18;1-2;/h2*4-5,12H,1-3,6-11,13H2;;1H
InChIKeyLEGIPSGHAKRTFA-UHFFFAOYSA-N
XLogP3.46
TPSA151.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.42
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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

(4-morpholin-4-yl-3-nitrophenyl)methanol chloride
CID 45108369
1-(azepan-1-yl)-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxyethanone
CID 7550312
1-morpholin-4-yl-2-(4-nitrophenyl)ethanone
CID 5170165
1-morpholin-4-yl-2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 2867505
2-(3,4-dichlorophenyl)-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
CID 46469171
2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethanamine
CID 170868552
(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 7325851
(2-oxo-2-piperidin-1-ylethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3684221
[1-(4-chloro-2-nitrophenyl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 134051230
N-methyl-4-(3-methylpiperidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)-3-nitrobenzamide
CID 16962507
4-morpholin-4-yl-3-nitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 4810767
2-(3,4-dichlorophenyl)-1-morpholin-4-ylethanone
CID 1485657

Frequently Asked Questions

What is the IUPAC name of CID 161011543?
The IUPAC name of CID 161011543 (CID 161011543) is not available.
What is the SMILES notation for CID 161011543?
The canonical SMILES for CID 161011543 is O=C(Cc1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N1CCOCC1.O=C(Cc1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N1CCOCC1.[B][B].[H][H].
What is the InChIKey of CID 161011543?
The InChIKey is LEGIPSGHAKRTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H23N3O4.B2.H2/c2*21-17(19-8-10-24-11-9-19)13-14-4-5-15(16(12-14)20(22)23)18-6-2-1-3-7-18;1-2;/h2*4-5,12H,1-3,6-11,13H2;;1H.
What are the key properties of CID 161011543?
CID 161011543 has a molecular weight of 690.42 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161011543 is sourced from PubChem (CID 161011543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).