CID 123439129

C19H35BNS — CID 123439129

IUPAC—
SMILESC[B]CCCCSCC/C(C)=N/CC=C(C)CCC=C(C)C
InChIInChI=1S/C19H35BNS/c1-17(2)9-8-10-18(3)11-14-21-19(4)12-16-22-15-7-6-13-20-5/h9,11H,6-8,10,12-16H2,1-5H3/b18-11?,21-19+
InChIKeyVTVSKAXHFNCLMN-RHGLIYJHSA-N
MW320.38 g/mol
LogP6.21
Rot. Bonds13

About CID 123439129

CID 123439129 (PubChem CID 123439129) has the molecular formula C19H35BNS and a molecular weight of 320.38 g/mol.

Molecular Properties

Compound NameCID 123439129
PubChem CID123439129
Molecular FormulaC19H35BNS
Molecular Weight320.38 g/mol
Exact Mass320.26
IUPAC Name—
SMILESC[B]CCCCSCC/C(C)=N/CC=C(C)CCC=C(C)C
InChIInChI=1S/C19H35BNS/c1-17(2)9-8-10-18(3)11-14-21-19(4)12-16-22-15-7-6-13-20-5/h9,11H,6-8,10,12-16H2,1-5H3/b18-11?,21-19+
InChIKeyVTVSKAXHFNCLMN-RHGLIYJHSA-N
XLogP6.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.38
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 123439129?
The IUPAC name of CID 123439129 (CID 123439129) is not available.
What is the SMILES notation for CID 123439129?
The canonical SMILES for CID 123439129 is C[B]CCCCSCC/C(C)=N/CC=C(C)CCC=C(C)C.
What is the InChIKey of CID 123439129?
The InChIKey is VTVSKAXHFNCLMN-RHGLIYJHSA-N. The full InChI is InChI=1S/C19H35BNS/c1-17(2)9-8-10-18(3)11-14-21-19(4)12-16-22-15-7-6-13-20-5/h9,11H,6-8,10,12-16H2,1-5H3/b18-11?,21-19+.
What are the key properties of CID 123439129?
CID 123439129 has a molecular weight of 320.38 g/mol, XLogP of 6.21, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123439129 is sourced from PubChem (CID 123439129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).