3,3-dibutyl-7-cyclopropyl-1-hydroxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-1-ium

C26H36NOS+ — CID 172821160

IUPAC3,3-dibutyl-7-cyclopropyl-1-hydroxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-1-ium
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(C3CC3)ccc2[S+](O)C1
InChIInChI=1S/C26H36NOS/c1-3-5-16-26(17-6-4-2)19-27(23-10-8-7-9-11-23)24-18-22(21-12-13-21)14-15-25(24)29(28)20-26/h7-11,14-15,18,21,28H,3-6,12-13,16-17,19-20H2,1-2H3/q+1
InChIKeyUFZLTQKXRTWBGP-UHFFFAOYSA-N
MW410.65 g/mol
LogP7.53
Rot. Bonds8

About 3,3-dibutyl-7-cyclopropyl-1-hydroxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-1-ium

3,3-dibutyl-7-cyclopropyl-1-hydroxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-1-ium (PubChem CID 172821160) has the molecular formula C26H36NOS+ and a molecular weight of 410.65 g/mol. Its IUPAC name is 3,3-dibutyl-7-cyclopropyl-1-hydroxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-1-ium.

Molecular Properties

Compound Name3,3-dibutyl-7-cyclopropyl-1-hydroxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-1-ium
PubChem CID172821160
Molecular FormulaC26H36NOS+
Molecular Weight410.65 g/mol
Exact Mass410.25
IUPAC Name3,3-dibutyl-7-cyclopropyl-1-hydroxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-1-ium
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(C3CC3)ccc2[S+](O)C1
InChIInChI=1S/C26H36NOS/c1-3-5-16-26(17-6-4-2)19-27(23-10-8-7-9-11-23)24-18-22(21-12-13-21)14-15-25(24)29(28)20-26/h7-11,14-15,18,21,28H,3-6,12-13,16-17,19-20H2,1-2H3/q+1
InChIKeyUFZLTQKXRTWBGP-UHFFFAOYSA-N
XLogP7.53
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dibutyl-7-cyclopropyl-1-hydroxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-1-ium?
The IUPAC name of 3,3-dibutyl-7-cyclopropyl-1-hydroxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-1-ium (CID 172821160) is 3,3-dibutyl-7-cyclopropyl-1-hydroxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-1-ium.
What is the SMILES notation for 3,3-dibutyl-7-cyclopropyl-1-hydroxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-1-ium?
The canonical SMILES for 3,3-dibutyl-7-cyclopropyl-1-hydroxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-1-ium is CCCCC1(CCCC)CN(c2ccccc2)c2cc(C3CC3)ccc2[S+](O)C1.
What is the InChIKey of 3,3-dibutyl-7-cyclopropyl-1-hydroxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-1-ium?
The InChIKey is UFZLTQKXRTWBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36NOS/c1-3-5-16-26(17-6-4-2)19-27(23-10-8-7-9-11-23)24-18-22(21-12-13-21)14-15-25(24)29(28)20-26/h7-11,14-15,18,21,28H,3-6,12-13,16-17,19-20H2,1-2H3/q+1.
What are the key properties of 3,3-dibutyl-7-cyclopropyl-1-hydroxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-1-ium?
3,3-dibutyl-7-cyclopropyl-1-hydroxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-1-ium has a molecular weight of 410.65 g/mol, XLogP of 7.53, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutyl-7-cyclopropyl-1-hydroxy-5-phenyl-2,4-dihydro-1,5-benzothiazepin-1-ium is sourced from PubChem (CID 172821160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).