2-[(3-benzyl-1-methylazonan-5-yl)methyl]pentyl 4-methylbenzenesulfonate

C29H43NO3S — CID 88628172

IUPAC2-[(3-benzyl-1-methylazonan-5-yl)methyl]pentyl 4-methylbenzenesulfonate
SMILESCCCC(COS(=O)(=O)c1ccc(C)cc1)CC1CCCCN(C)CC(Cc2ccccc2)C1
InChIInChI=1S/C29H43NO3S/c1-4-10-27(23-33-34(31,32)29-16-14-24(2)15-17-29)20-26-13-8-9-18-30(3)22-28(21-26)19-25-11-6-5-7-12-25/h5-7,11-12,14-17,26-28H,4,8-10,13,18-23H2,1-3H3
InChIKeyFVSVWKMGUCDSSZ-UHFFFAOYSA-N
MW485.73 g/mol
LogP6.49
Rot. Bonds10

About 2-[(3-benzyl-1-methylazonan-5-yl)methyl]pentyl 4-methylbenzenesulfonate

2-[(3-benzyl-1-methylazonan-5-yl)methyl]pentyl 4-methylbenzenesulfonate (PubChem CID 88628172) has the molecular formula C29H43NO3S and a molecular weight of 485.73 g/mol. Its IUPAC name is 2-[(3-benzyl-1-methylazonan-5-yl)methyl]pentyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(3-benzyl-1-methylazonan-5-yl)methyl]pentyl 4-methylbenzenesulfonate
PubChem CID88628172
Molecular FormulaC29H43NO3S
Molecular Weight485.73 g/mol
Exact Mass485.30
IUPAC Name2-[(3-benzyl-1-methylazonan-5-yl)methyl]pentyl 4-methylbenzenesulfonate
SMILESCCCC(COS(=O)(=O)c1ccc(C)cc1)CC1CCCCN(C)CC(Cc2ccccc2)C1
InChIInChI=1S/C29H43NO3S/c1-4-10-27(23-33-34(31,32)29-16-14-24(2)15-17-29)20-26-13-8-9-18-30(3)22-28(21-26)19-25-11-6-5-7-12-25/h5-7,11-12,14-17,26-28H,4,8-10,13,18-23H2,1-3H3
InChIKeyFVSVWKMGUCDSSZ-UHFFFAOYSA-N
XLogP6.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.73
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-1-methylazonan-5-yl)methyl]pentyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(3-benzyl-1-methylazonan-5-yl)methyl]pentyl 4-methylbenzenesulfonate (CID 88628172) is 2-[(3-benzyl-1-methylazonan-5-yl)methyl]pentyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(3-benzyl-1-methylazonan-5-yl)methyl]pentyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(3-benzyl-1-methylazonan-5-yl)methyl]pentyl 4-methylbenzenesulfonate is CCCC(COS(=O)(=O)c1ccc(C)cc1)CC1CCCCN(C)CC(Cc2ccccc2)C1.
What is the InChIKey of 2-[(3-benzyl-1-methylazonan-5-yl)methyl]pentyl 4-methylbenzenesulfonate?
The InChIKey is FVSVWKMGUCDSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO3S/c1-4-10-27(23-33-34(31,32)29-16-14-24(2)15-17-29)20-26-13-8-9-18-30(3)22-28(21-26)19-25-11-6-5-7-12-25/h5-7,11-12,14-17,26-28H,4,8-10,13,18-23H2,1-3H3.
What are the key properties of 2-[(3-benzyl-1-methylazonan-5-yl)methyl]pentyl 4-methylbenzenesulfonate?
2-[(3-benzyl-1-methylazonan-5-yl)methyl]pentyl 4-methylbenzenesulfonate has a molecular weight of 485.73 g/mol, XLogP of 6.49, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-1-methylazonan-5-yl)methyl]pentyl 4-methylbenzenesulfonate is sourced from PubChem (CID 88628172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).