6-[(4S,5S)-2,2-dimethyl-4-(4-methylsulfonylphenyl)-1,3-dioxan-5-yl]-7H-benzo[d][2]benzazepin-6-ium

C27H28NO4S+ — CID 11693474

IUPAC6-[(4S,5S)-2,2-dimethyl-4-(4-methylsulfonylphenyl)-1,3-dioxan-5-yl]-7H-benzo[d][2]benzazepin-6-ium
SMILESCC1(C)OC[C@H]([N+]2=Cc3ccccc3-c3ccccc3C2)[C@H](c2ccc(S(C)(=O)=O)cc2)O1
InChIInChI=1S/C27H28NO4S/c1-27(2)31-18-25(26(32-27)19-12-14-22(15-13-19)33(3,29)30)28-16-20-8-4-6-10-23(20)24-11-7-5-9-21(24)17-28/h4-16,25-26H,17-18H2,1-3H3/q+1/t25-,26-/m0/s1
InChIKeySVTDLFOGKOBKBR-UIOOFZCWSA-N
MW462.59 g/mol
LogP4.59
Rot. Bonds3

About 6-[(4S,5S)-2,2-dimethyl-4-(4-methylsulfonylphenyl)-1,3-dioxan-5-yl]-7H-benzo[d][2]benzazepin-6-ium

6-[(4S,5S)-2,2-dimethyl-4-(4-methylsulfonylphenyl)-1,3-dioxan-5-yl]-7H-benzo[d][2]benzazepin-6-ium (PubChem CID 11693474) has the molecular formula C27H28NO4S+ and a molecular weight of 462.59 g/mol. Its IUPAC name is 6-[(4S,5S)-2,2-dimethyl-4-(4-methylsulfonylphenyl)-1,3-dioxan-5-yl]-7H-benzo[d][2]benzazepin-6-ium.

Molecular Properties

Compound Name6-[(4S,5S)-2,2-dimethyl-4-(4-methylsulfonylphenyl)-1,3-dioxan-5-yl]-7H-benzo[d][2]benzazepin-6-ium
PubChem CID11693474
Molecular FormulaC27H28NO4S+
Molecular Weight462.59 g/mol
Exact Mass462.17
IUPAC Name6-[(4S,5S)-2,2-dimethyl-4-(4-methylsulfonylphenyl)-1,3-dioxan-5-yl]-7H-benzo[d][2]benzazepin-6-ium
SMILESCC1(C)OC[C@H]([N+]2=Cc3ccccc3-c3ccccc3C2)[C@H](c2ccc(S(C)(=O)=O)cc2)O1
InChIInChI=1S/C27H28NO4S/c1-27(2)31-18-25(26(32-27)19-12-14-22(15-13-19)33(3,29)30)28-16-20-8-4-6-10-23(20)24-11-7-5-9-21(24)17-28/h4-16,25-26H,17-18H2,1-3H3/q+1/t25-,26-/m0/s1
InChIKeySVTDLFOGKOBKBR-UIOOFZCWSA-N
XLogP4.59
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4S,5S)-2,2-dimethyl-4-(4-methylsulfonylphenyl)-1,3-dioxan-5-yl]-7H-benzo[d][2]benzazepin-6-ium?
The IUPAC name of 6-[(4S,5S)-2,2-dimethyl-4-(4-methylsulfonylphenyl)-1,3-dioxan-5-yl]-7H-benzo[d][2]benzazepin-6-ium (CID 11693474) is 6-[(4S,5S)-2,2-dimethyl-4-(4-methylsulfonylphenyl)-1,3-dioxan-5-yl]-7H-benzo[d][2]benzazepin-6-ium.
What is the SMILES notation for 6-[(4S,5S)-2,2-dimethyl-4-(4-methylsulfonylphenyl)-1,3-dioxan-5-yl]-7H-benzo[d][2]benzazepin-6-ium?
The canonical SMILES for 6-[(4S,5S)-2,2-dimethyl-4-(4-methylsulfonylphenyl)-1,3-dioxan-5-yl]-7H-benzo[d][2]benzazepin-6-ium is CC1(C)OC[C@H]([N+]2=Cc3ccccc3-c3ccccc3C2)[C@H](c2ccc(S(C)(=O)=O)cc2)O1.
What is the InChIKey of 6-[(4S,5S)-2,2-dimethyl-4-(4-methylsulfonylphenyl)-1,3-dioxan-5-yl]-7H-benzo[d][2]benzazepin-6-ium?
The InChIKey is SVTDLFOGKOBKBR-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H28NO4S/c1-27(2)31-18-25(26(32-27)19-12-14-22(15-13-19)33(3,29)30)28-16-20-8-4-6-10-23(20)24-11-7-5-9-21(24)17-28/h4-16,25-26H,17-18H2,1-3H3/q+1/t25-,26-/m0/s1.
What are the key properties of 6-[(4S,5S)-2,2-dimethyl-4-(4-methylsulfonylphenyl)-1,3-dioxan-5-yl]-7H-benzo[d][2]benzazepin-6-ium?
6-[(4S,5S)-2,2-dimethyl-4-(4-methylsulfonylphenyl)-1,3-dioxan-5-yl]-7H-benzo[d][2]benzazepin-6-ium has a molecular weight of 462.59 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4S,5S)-2,2-dimethyl-4-(4-methylsulfonylphenyl)-1,3-dioxan-5-yl]-7H-benzo[d][2]benzazepin-6-ium is sourced from PubChem (CID 11693474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).