(4S,5S)-5-[4-[2-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]ethyl]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

C41H58N3O3S+ — CID 59106694

IUPAC(4S,5S)-5-[4-[2-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]ethyl]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@H](c2ccc(CCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)[C@@H]1O
InChIInChI=1S/C41H58N3O3S/c1-5-7-21-41(22-8-6-2)31-48(46,47)38-20-19-36(42(3)4)29-37(38)39(40(41)45)35-17-15-33(16-18-35)10-9-32-11-13-34(14-12-32)30-44-26-23-43(24-27-44)25-28-44/h11-20,29,39-40,45H,5-10,21-28,30-31H2,1-4H3/q+1/t39-,40-/m0/s1
InChIKeyPWTCPWWIDHFKCS-ZAQUEYBZSA-N
MW673.00 g/mol
LogP6.83
Rot. Bonds13

About (4S,5S)-5-[4-[2-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]ethyl]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

(4S,5S)-5-[4-[2-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]ethyl]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 59106694) has the molecular formula C41H58N3O3S+ and a molecular weight of 673.00 g/mol. Its IUPAC name is (4S,5S)-5-[4-[2-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]ethyl]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name(4S,5S)-5-[4-[2-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]ethyl]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID59106694
Molecular FormulaC41H58N3O3S+
Molecular Weight673.00 g/mol
Exact Mass672.42
IUPAC Name(4S,5S)-5-[4-[2-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]ethyl]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@H](c2ccc(CCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)[C@@H]1O
InChIInChI=1S/C41H58N3O3S/c1-5-7-21-41(22-8-6-2)31-48(46,47)38-20-19-36(42(3)4)29-37(38)39(40(41)45)35-17-15-33(16-18-35)10-9-32-11-13-34(14-12-32)30-44-26-23-43(24-27-44)25-28-44/h11-20,29,39-40,45H,5-10,21-28,30-31H2,1-4H3/q+1/t39-,40-/m0/s1
InChIKeyPWTCPWWIDHFKCS-ZAQUEYBZSA-N
XLogP6.83
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.00
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (4S,5S)-5-[4-[2-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]ethyl]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[4-[2-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]ethyl]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of (4S,5S)-5-[4-[2-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]ethyl]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 59106694) is (4S,5S)-5-[4-[2-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]ethyl]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
What is the SMILES notation for (4S,5S)-5-[4-[2-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]ethyl]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for (4S,5S)-5-[4-[2-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]ethyl]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@H](c2ccc(CCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)[C@@H]1O.
What is the InChIKey of (4S,5S)-5-[4-[2-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]ethyl]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is PWTCPWWIDHFKCS-ZAQUEYBZSA-N. The full InChI is InChI=1S/C41H58N3O3S/c1-5-7-21-41(22-8-6-2)31-48(46,47)38-20-19-36(42(3)4)29-37(38)39(40(41)45)35-17-15-33(16-18-35)10-9-32-11-13-34(14-12-32)30-44-26-23-43(24-27-44)25-28-44/h11-20,29,39-40,45H,5-10,21-28,30-31H2,1-4H3/q+1/t39-,40-/m0/s1.
What are the key properties of (4S,5S)-5-[4-[2-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]ethyl]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
(4S,5S)-5-[4-[2-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]ethyl]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 673.00 g/mol, XLogP of 6.83, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[4-[2-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]ethyl]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 59106694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).