CID 173077297

C16H44B2N4S — CID 173077297

IUPAC—
SMILESCCB(CC)CC.NCCNCCN.NCCS.[B]CCCC
InChIInChI=1S/C6H15B.C4H9B.C4H13N3.C2H7NS/c1-4-7(5-2)6-3;1-2-3-4-5;5-1-3-7-4-2-6;3-1-2-4/h4-6H2,1-3H3;2-4H2,1H3;7H,1-6H2;4H,1-3H2
InChIKeyOUBHCZUYEJRWTE-UHFFFAOYSA-N
MW346.25 g/mol
LogP2.28
Rot. Bonds10

About CID 173077297

CID 173077297 (PubChem CID 173077297) has the molecular formula C16H44B2N4S and a molecular weight of 346.25 g/mol.

Molecular Properties

Compound NameCID 173077297
PubChem CID173077297
Molecular FormulaC16H44B2N4S
Molecular Weight346.25 g/mol
Exact Mass346.35
IUPAC Name—
SMILESCCB(CC)CC.NCCNCCN.NCCS.[B]CCCC
InChIInChI=1S/C6H15B.C4H9B.C4H13N3.C2H7NS/c1-4-7(5-2)6-3;1-2-3-4-5;5-1-3-7-4-2-6;3-1-2-4/h4-6H2,1-3H3;2-4H2,1H3;7H,1-6H2;4H,1-3H2
InChIKeyOUBHCZUYEJRWTE-UHFFFAOYSA-N
XLogP2.28
TPSA90.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 52.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N'-docosylethane-1,2-diamine
CID 18783196
N'-henicosylethane-1,2-diamine
CID 22930907
azane;N'-propylethane-1,2-diamine
CID 87476258
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;hexan-1-amine
CID 87602895
N'-[2-(hexatriacontylamino)ethyl]ethane-1,2-diamine
CID 88704371
CID 87425929
CID 87425929
CID 161096255
CID 161096255
butan-1-amine;N-butylbutan-1-amine;dodecane-1-thiol;ethanol
CID 174413280
N-hexylhexan-1-amine;propan-1-amine
CID 87675299
cyclopropane;N'-propylethane-1,2-diamine
CID 175530712
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 5565
N'-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]ethane-1,2-diamine;N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;N'-(2-aminoethyl)ethane-1,2-diamine
CID 159410169

Frequently Asked Questions

What is the IUPAC name of CID 173077297?
The IUPAC name of CID 173077297 (CID 173077297) is not available.
What is the SMILES notation for CID 173077297?
The canonical SMILES for CID 173077297 is CCB(CC)CC.NCCNCCN.NCCS.[B]CCCC.
What is the InChIKey of CID 173077297?
The InChIKey is OUBHCZUYEJRWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15B.C4H9B.C4H13N3.C2H7NS/c1-4-7(5-2)6-3;1-2-3-4-5;5-1-3-7-4-2-6;3-1-2-4/h4-6H2,1-3H3;2-4H2,1H3;7H,1-6H2;4H,1-3H2.
What are the key properties of CID 173077297?
CID 173077297 has a molecular weight of 346.25 g/mol, XLogP of 2.28, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173077297 is sourced from PubChem (CID 173077297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).