CID 157157246

C16H30B10N2O4 — CID 157157246

IUPAC—
SMILESC.C#C[C@@H](C)O.CC(=O)N(C)C.C[C@@H](O)C#CC(=O)N(C)C.[B]B([B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C7H11NO2.C4H9NO.C4H6O.CH4.B10/c1-6(9)4-5-7(10)8(2)3;1-4(6)5(2)3;1-3-4(2)5;;1-7(2)10(8(3)4)9(5)6/h6,9H,1-3H3;1-3H3;1,4-5H,2H3;1H4;/t6-;;4-;;/m1.1../s1
InChIKeyINTDLAGBUZPPRK-DQFORNNASA-N
MW422.55 g/mol
LogP-3.62
Rot. Bonds3

About CID 157157246

CID 157157246 (PubChem CID 157157246) has the molecular formula C16H30B10N2O4 and a molecular weight of 422.55 g/mol.

Molecular Properties

Compound NameCID 157157246
PubChem CID157157246
Molecular FormulaC16H30B10N2O4
Molecular Weight422.55 g/mol
Exact Mass424.31
IUPAC Name—
SMILESC.C#C[C@@H](C)O.CC(=O)N(C)C.C[C@@H](O)C#CC(=O)N(C)C.[B]B([B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C7H11NO2.C4H9NO.C4H6O.CH4.B10/c1-6(9)4-5-7(10)8(2)3;1-4(6)5(2)3;1-3-4(2)5;;1-7(2)10(8(3)4)9(5)6/h6,9H,1-3H3;1-3H3;1,4-5H,2H3;1H4;/t6-;;4-;;/m1.1../s1
InChIKeyINTDLAGBUZPPRK-DQFORNNASA-N
XLogP-3.62
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 5-3.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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azane;N,N-dimethylacetamide
CID 161145572
N,N-dimethylacetamide;oxalonitrile
CID 174761763
methyl 4-hydroxypent-2-ynoate
CID 10396859
(2S,3R)-3-hydroxy-N,N-dimethyl-2-(methylamino)butanamide
CID 163858053
lithium;N,N-dimethylacetamide;chloride
CID 87129072
N,N-dimethylacetamide;molecular iodine
CID 158534416
N,N-dimethylacetamide;formaldehyde
CID 54040691
2,3-dihydroxy-N,N,N',N'-tetramethylbutanediamide;sulfane
CID 74892775
bis(N,N-dimethylacetamide);hydron;bromide;dihydrobromide
CID 173055527

Frequently Asked Questions

What is the IUPAC name of CID 157157246?
The IUPAC name of CID 157157246 (CID 157157246) is not available.
What is the SMILES notation for CID 157157246?
The canonical SMILES for CID 157157246 is C.C#C[C@@H](C)O.CC(=O)N(C)C.C[C@@H](O)C#CC(=O)N(C)C.[B]B([B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 157157246?
The InChIKey is INTDLAGBUZPPRK-DQFORNNASA-N. The full InChI is InChI=1S/C7H11NO2.C4H9NO.C4H6O.CH4.B10/c1-6(9)4-5-7(10)8(2)3;1-4(6)5(2)3;1-3-4(2)5;;1-7(2)10(8(3)4)9(5)6/h6,9H,1-3H3;1-3H3;1,4-5H,2H3;1H4;/t6-;;4-;;/m1.1../s1.
What are the key properties of CID 157157246?
CID 157157246 has a molecular weight of 422.55 g/mol, XLogP of -3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157157246 is sourced from PubChem (CID 157157246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).