CID 159589453

C30H75N7O2S2 — CID 159589453

IUPAC—
SMILESCC.CC.CC.CCN=C=S.CCNC(=S)C1CCCC1=O.CCNc1n[nH]c2c1CCC2.NN.O=C1CCCC1.[3H][3H].[3H][3H].[H][3H].[H][3H].[H][H].[H][H].[H][H]
InChIInChI=1S/C8H13N3.C8H13NOS.C5H8O.C3H5NS.3C2H6.H4N2.7H2/c1-2-9-8-6-4-3-5-7(6)10-11-8;1-2-9-8(11)6-4-3-5-7(6)10;6-5-3-1-2-4-5;1-2-4-3-5;4*1-2;;;;;;;/h2-5H2,1H3,(H2,9,10,11);6H,2-5H2,1H3,(H,9,11);1-4H2;2H2,1H3;3*1-2H3;1-2H2;7*1H/i;;;;;;;;2*1+2T;2*1+2;;;
InChIKeyMKAXPFOSVMNNHW-CUKCFTMJSA-N
MW642.16 g/mol
LogP8.48
Rot. Bonds5

About CID 159589453

CID 159589453 (PubChem CID 159589453) has the molecular formula C30H75N7O2S2 and a molecular weight of 642.16 g/mol.

Molecular Properties

Compound NameCID 159589453
PubChem CID159589453
Molecular FormulaC30H75N7O2S2
Molecular Weight642.16 g/mol
Exact Mass641.59
IUPAC Name—
SMILESCC.CC.CC.CCN=C=S.CCNC(=S)C1CCCC1=O.CCNc1n[nH]c2c1CCC2.NN.O=C1CCCC1.[3H][3H].[3H][3H].[H][3H].[H][3H].[H][H].[H][H].[H][H]
InChIInChI=1S/C8H13N3.C8H13NOS.C5H8O.C3H5NS.3C2H6.H4N2.7H2/c1-2-9-8-6-4-3-5-7(6)10-11-8;1-2-9-8(11)6-4-3-5-7(6)10;6-5-3-1-2-4-5;1-2-4-3-5;4*1-2;;;;;;;/h2-5H2,1H3,(H2,9,10,11);6H,2-5H2,1H3,(H,9,11);1-4H2;2H2,1H3;3*1-2H3;1-2H2;7*1H/i;;;;;;;;2*1+2T;2*1+2;;;
InChIKeyMKAXPFOSVMNNHW-CUKCFTMJSA-N
XLogP8.48
TPSA151.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.16
LogP ≤ 58.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159589453?
The IUPAC name of CID 159589453 (CID 159589453) is not available.
What is the SMILES notation for CID 159589453?
The canonical SMILES for CID 159589453 is CC.CC.CC.CCN=C=S.CCNC(=S)C1CCCC1=O.CCNc1n[nH]c2c1CCC2.NN.O=C1CCCC1.[3H][3H].[3H][3H].[H][3H].[H][3H].[H][H].[H][H].[H][H].
What is the InChIKey of CID 159589453?
The InChIKey is MKAXPFOSVMNNHW-CUKCFTMJSA-N. The full InChI is InChI=1S/C8H13N3.C8H13NOS.C5H8O.C3H5NS.3C2H6.H4N2.7H2/c1-2-9-8-6-4-3-5-7(6)10-11-8;1-2-9-8(11)6-4-3-5-7(6)10;6-5-3-1-2-4-5;1-2-4-3-5;4*1-2;;;;;;;/h2-5H2,1H3,(H2,9,10,11);6H,2-5H2,1H3,(H,9,11);1-4H2;2H2,1H3;3*1-2H3;1-2H2;7*1H/i;;;;;;;;2*1+2T;2*1+2;;;.
What are the key properties of CID 159589453?
CID 159589453 has a molecular weight of 642.16 g/mol, XLogP of 8.48, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159589453 is sourced from PubChem (CID 159589453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).