cyclohexyl-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methanamine;4-methylbenzenesulfonic acid

C33H45N3O3S — CID 88808274

IUPACcyclohexyl-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methanamine;4-methylbenzenesulfonic acid
SMILESCC[C@]12CCCN3CCc4c(n(c5ccccc45)C(C(N)C4CCCCC4)C1)[C@@H]32.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C26H37N3.C7H8O3S/c1-2-26-14-8-15-28-16-13-20-19-11-6-7-12-21(19)29(24(20)25(26)28)22(17-26)23(27)18-9-4-3-5-10-18;1-6-2-4-7(5-3-6)11(8,9)10/h6-7,11-12,18,22-23,25H,2-5,8-10,13-17,27H2,1H3;2-5H,1H3,(H,8,9,10)/t22?,23?,25-,26+;/m1./s1
InChIKeyHTWRHPYFHHZNQC-OTQKKOLWSA-N
MW563.81 g/mol
LogP6.82
Rot. Bonds4

About cyclohexyl-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methanamine;4-methylbenzenesulfonic acid

cyclohexyl-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methanamine;4-methylbenzenesulfonic acid (PubChem CID 88808274) has the molecular formula C33H45N3O3S and a molecular weight of 563.81 g/mol. Its IUPAC name is cyclohexyl-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methanamine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namecyclohexyl-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methanamine;4-methylbenzenesulfonic acid
PubChem CID88808274
Molecular FormulaC33H45N3O3S
Molecular Weight563.81 g/mol
Exact Mass563.32
IUPAC Namecyclohexyl-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methanamine;4-methylbenzenesulfonic acid
SMILESCC[C@]12CCCN3CCc4c(n(c5ccccc45)C(C(N)C4CCCCC4)C1)[C@@H]32.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C26H37N3.C7H8O3S/c1-2-26-14-8-15-28-16-13-20-19-11-6-7-12-21(19)29(24(20)25(26)28)22(17-26)23(27)18-9-4-3-5-10-18;1-6-2-4-7(5-3-6)11(8,9)10/h6-7,11-12,18,22-23,25H,2-5,8-10,13-17,27H2,1H3;2-5H,1H3,(H,8,9,10)/t22?,23?,25-,26+;/m1./s1
InChIKeyHTWRHPYFHHZNQC-OTQKKOLWSA-N
XLogP6.82
TPSA88.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.81
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze cyclohexyl-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methanamine;4-methylbenzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methanamine;4-methylbenzenesulfonic acid?
The IUPAC name of cyclohexyl-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methanamine;4-methylbenzenesulfonic acid (CID 88808274) is cyclohexyl-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methanamine;4-methylbenzenesulfonic acid.
What is the SMILES notation for cyclohexyl-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methanamine;4-methylbenzenesulfonic acid?
The canonical SMILES for cyclohexyl-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methanamine;4-methylbenzenesulfonic acid is CC[C@]12CCCN3CCc4c(n(c5ccccc45)C(C(N)C4CCCCC4)C1)[C@@H]32.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of cyclohexyl-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methanamine;4-methylbenzenesulfonic acid?
The InChIKey is HTWRHPYFHHZNQC-OTQKKOLWSA-N. The full InChI is InChI=1S/C26H37N3.C7H8O3S/c1-2-26-14-8-15-28-16-13-20-19-11-6-7-12-21(19)29(24(20)25(26)28)22(17-26)23(27)18-9-4-3-5-10-18;1-6-2-4-7(5-3-6)11(8,9)10/h6-7,11-12,18,22-23,25H,2-5,8-10,13-17,27H2,1H3;2-5H,1H3,(H,8,9,10)/t22?,23?,25-,26+;/m1./s1.
What are the key properties of cyclohexyl-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methanamine;4-methylbenzenesulfonic acid?
cyclohexyl-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methanamine;4-methylbenzenesulfonic acid has a molecular weight of 563.81 g/mol, XLogP of 6.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methanamine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 88808274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).