benzene;(4S)-3,3-dibutyl-7-(dimethylamino)-1,1-dihydroxy-8-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]-4,5-dihydro-2H-1λ4-benzothiepin-4-ol;(4S)-3,3-dibutyl-7-(dimethylamino)-1-hydroxy-1-methyl-8-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]-4,5-dihydro-2H-1λ4-benzothiepin-4-ol

C71H122N4O11S2 — CID 142004757

About benzene;(4S)-3,3-dibutyl-7-(dimethylamino)-1,1-dihydroxy-8-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]-4,5-dihydro-2H-1λ4-benzothiepin-4-ol;(4S)-3,3-dibutyl-7-(dimethylamino)-1-hydroxy-1-methyl-8-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]-4,5-dihydro-2H-1λ4-benzothiepin-4-ol

benzene;(4S)-3,3-dibutyl-7-(dimethylamino)-1,1-dihydroxy-8-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]-4,5-dihydro-2H-1λ4-benzothiepin-4-ol;(4S)-3,3-dibutyl-7-(dimethylamino)-1-hydroxy-1-methyl-8-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]-4,5-dihydro-2H-1λ4-benzothiepin-4-ol (PubChem CID 142004757) has the molecular formula C71H122N4O11S2 and a molecular weight of 1271.91 g/mol. Its IUPAC name is benzene;(4S)-3,3-dibutyl-7-(dimethylamino)-1,1-dihydroxy-8-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]-4,5-dihydro-2H-1λ4-benzothiepin-4-ol;(4S)-3,3-dibutyl-7-(dimethylamino)-1-hydroxy-1-methyl-8-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]-4,5-dihydro-2H-1λ4-benzothiepin-4-ol.

Molecular Properties

• Compound Name: benzene;(4S)-3,3-dibutyl-7-(dimethylamino)-1,1-dihydroxy-8-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]-4,5-dihydro-2H-1λ4-benzothiepin-4-ol;(4S)-3,3-dibutyl-7-(dimethylamino)-1-hydroxy-1-methyl-8-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]-4,5-dihydro-2H-1λ4-benzothiepin-4-ol
• PubChem CID: 142004757
• Molecular Formula: C71H122N4O11S2
• Molecular Weight: 1271.91 g/mol
• Exact Mass: 1270.86
• IUPAC Name: benzene;(4S)-3,3-dibutyl-7-(dimethylamino)-1,1-dihydroxy-8-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]-4,5-dihydro-2H-1λ4-benzothiepin-4-ol;(4S)-3,3-dibutyl-7-(dimethylamino)-1-hydroxy-1-methyl-8-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]-4,5-dihydro-2H-1λ4-benzothiepin-4-ol
• SMILES: CCCCC1(CCCC)CS(C)(O)c2cc(OCCOCCOCCNCCC)c(N(C)C)cc2C[C@@H]1O.CCCCC1(CCCC)CS(O)(O)c2cc(OCCOCCOCCNCCC)c(N(C)C)cc2C[C@@H]1O.c1ccccc1.c1ccccc1
• InChI: InChI=1S/C30H56N2O5S.C29H54N2O6S.2C6H6/c1-7-10-12-30(13-11-8-2)24-38(6,34)28-23-27(26(32(4)5)21-25(28)22-29(30)33)37-20-19-36-18-17-35-16-15-31-14-9-3;1-6-9-11-29(12-10-7-2)23-38(33,34)27-22-26(25(31(4)5)20-24(27)21-28(29)32)37-19-18-36-17-16-35-15-14-30-13-8-3;2*1-2-4-6-5-3-1/h21,23,29,31,33-34H,7-20,22,24H2,1-6H3;20,22,28,30,32-34H,6-19,21,23H2,1-5H3;2*1-6H/t29-;28-;;/m00../s1
• InChIKey: GJSVZBFWSXGPAH-RHNFNNOWSA-N
• XLogP: 14.65
• TPSA: 187.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 38
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1271.91
LogP ≤ 5	14.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzene;(4S)-3,3-dibutyl-7-(dimethylamino)-1,1-dihydroxy-8-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]-4,5-dihydro-2H-1λ4-benzothiepin-4-ol;(4S)-3,3-dibutyl-7-(dimethylamino)-1-hydroxy-1-methyl-8-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]-4,5-dihydro-2H-1λ4-benzothiepin-4-ol?

The IUPAC name of benzene;(4S)-3,3-dibutyl-7-(dimethylamino)-1,1-dihydroxy-8-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]-4,5-dihydro-2H-1λ4-benzothiepin-4-ol;(4S)-3,3-dibutyl-7-(dimethylamino)-1-hydroxy-1-methyl-8-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]-4,5-dihydro-2H-1λ4-benzothiepin-4-ol (CID 142004757) is benzene;(4S)-3,3-dibutyl-7-(dimethylamino)-1,1-dihydroxy-8-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]-4,5-dihydro-2H-1λ4-benzothiepin-4-ol;(4S)-3,3-dibutyl-7-(dimethylamino)-1-hydroxy-1-methyl-8-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]-4,5-dihydro-2H-1λ4-benzothiepin-4-ol.

What is the SMILES notation for benzene;(4S)-3,3-dibutyl-7-(dimethylamino)-1,1-dihydroxy-8-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]-4,5-dihydro-2H-1λ4-benzothiepin-4-ol;(4S)-3,3-dibutyl-7-(dimethylamino)-1-hydroxy-1-methyl-8-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]-4,5-dihydro-2H-1λ4-benzothiepin-4-ol?

The canonical SMILES for benzene;(4S)-3,3-dibutyl-7-(dimethylamino)-1,1-dihydroxy-8-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]-4,5-dihydro-2H-1λ4-benzothiepin-4-ol;(4S)-3,3-dibutyl-7-(dimethylamino)-1-hydroxy-1-methyl-8-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]-4,5-dihydro-2H-1λ4-benzothiepin-4-ol is CCCCC1(CCCC)CS(C)(O)c2cc(OCCOCCOCCNCCC)c(N(C)C)cc2C[C@@H]1O.CCCCC1(CCCC)CS(O)(O)c2cc(OCCOCCOCCNCCC)c(N(C)C)cc2C[C@@H]1O.c1ccccc1.c1ccccc1.

What is the InChIKey of benzene;(4S)-3,3-dibutyl-7-(dimethylamino)-1,1-dihydroxy-8-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]-4,5-dihydro-2H-1λ4-benzothiepin-4-ol;(4S)-3,3-dibutyl-7-(dimethylamino)-1-hydroxy-1-methyl-8-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]-4,5-dihydro-2H-1λ4-benzothiepin-4-ol?

The InChIKey is GJSVZBFWSXGPAH-RHNFNNOWSA-N. The full InChI is InChI=1S/C30H56N2O5S.C29H54N2O6S.2C6H6/c1-7-10-12-30(13-11-8-2)24-38(6,34)28-23-27(26(32(4)5)21-25(28)22-29(30)33)37-20-19-36-18-17-35-16-15-31-14-9-3;1-6-9-11-29(12-10-7-2)23-38(33,34)27-22-26(25(31(4)5)20-24(27)21-28(29)32)37-19-18-36-17-16-35-15-14-30-13-8-3;2*1-2-4-6-5-3-1/h21,23,29,31,33-34H,7-20,22,24H2,1-6H3;20,22,28,30,32-34H,6-19,21,23H2,1-5H3;2*1-6H/t29-;28-;;/m00../s1.

What are the key properties of benzene;(4S)-3,3-dibutyl-7-(dimethylamino)-1,1-dihydroxy-8-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]-4,5-dihydro-2H-1λ4-benzothiepin-4-ol;(4S)-3,3-dibutyl-7-(dimethylamino)-1-hydroxy-1-methyl-8-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]-4,5-dihydro-2H-1λ4-benzothiepin-4-ol?

benzene;(4S)-3,3-dibutyl-7-(dimethylamino)-1,1-dihydroxy-8-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]-4,5-dihydro-2H-1λ4-benzothiepin-4-ol;(4S)-3,3-dibutyl-7-(dimethylamino)-1-hydroxy-1-methyl-8-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]-4,5-dihydro-2H-1λ4-benzothiepin-4-ol has a molecular weight of 1271.91 g/mol, XLogP of 14.65, 38 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;(4S)-3,3-dibutyl-7-(dimethylamino)-1,1-dihydroxy-8-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]-4,5-dihydro-2H-1λ4-benzothiepin-4-ol;(4S)-3,3-dibutyl-7-(dimethylamino)-1-hydroxy-1-methyl-8-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]-4,5-dihydro-2H-1λ4-benzothiepin-4-ol is sourced from PubChem (CID 142004757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).