13-(cyclohexylmethoxy)-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride

C34H44ClN3O5S2 — CID 162650486

IUPAC13-(cyclohexylmethoxy)-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(OCC3CCCCC3)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl
InChIInChI=1S/C34H43N3O5S2.ClH/c1-26-9-13-33(14-10-26)43(38,39)36-19-17-30-21-32(42-25-29-7-5-4-6-8-29)22-31(35-30)18-20-37(24-28(3)23-36)44(40,41)34-15-11-27(2)12-16-34;/h9-16,21-22,29H,3-8,17-20,23-25H2,1-2H3;1H
InChIKeyMISWZOPEWRPEOK-UHFFFAOYSA-N
MW674.33 g/mol
LogP6.12
Rot. Bonds7

About 13-(cyclohexylmethoxy)-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride

13-(cyclohexylmethoxy)-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride (PubChem CID 162650486) has the molecular formula C34H44ClN3O5S2 and a molecular weight of 674.33 g/mol. Its IUPAC name is 13-(cyclohexylmethoxy)-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride.

Molecular Properties

Compound Name13-(cyclohexylmethoxy)-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride
PubChem CID162650486
Molecular FormulaC34H44ClN3O5S2
Molecular Weight674.33 g/mol
Exact Mass673.24
IUPAC Name13-(cyclohexylmethoxy)-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(OCC3CCCCC3)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl
InChIInChI=1S/C34H43N3O5S2.ClH/c1-26-9-13-33(14-10-26)43(38,39)36-19-17-30-21-32(42-25-29-7-5-4-6-8-29)22-31(35-30)18-20-37(24-28(3)23-36)44(40,41)34-15-11-27(2)12-16-34;/h9-16,21-22,29H,3-8,17-20,23-25H2,1-2H3;1H
InChIKeyMISWZOPEWRPEOK-UHFFFAOYSA-N
XLogP6.12
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.33
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 13-(cyclohexylmethoxy)-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(cyclohexylmethoxy)-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride?
The IUPAC name of 13-(cyclohexylmethoxy)-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride (CID 162650486) is 13-(cyclohexylmethoxy)-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride.
What is the SMILES notation for 13-(cyclohexylmethoxy)-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride?
The canonical SMILES for 13-(cyclohexylmethoxy)-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride is C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(OCC3CCCCC3)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl.
What is the InChIKey of 13-(cyclohexylmethoxy)-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride?
The InChIKey is MISWZOPEWRPEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O5S2.ClH/c1-26-9-13-33(14-10-26)43(38,39)36-19-17-30-21-32(42-25-29-7-5-4-6-8-29)22-31(35-30)18-20-37(24-28(3)23-36)44(40,41)34-15-11-27(2)12-16-34;/h9-16,21-22,29H,3-8,17-20,23-25H2,1-2H3;1H.
What are the key properties of 13-(cyclohexylmethoxy)-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride?
13-(cyclohexylmethoxy)-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride has a molecular weight of 674.33 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(cyclohexylmethoxy)-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride is sourced from PubChem (CID 162650486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).