2-butyl-2-[[4-(dimethylamino)-2-[[4-[[4-[[4-(2-iodoethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]methyl]phenyl]sulfonylmethyl]hexan-1-ol

C40H58IN3O4S — CID 143672432

IUPAC2-butyl-2-[[4-(dimethylamino)-2-[[4-[[4-[[4-(2-iodoethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]methyl]phenyl]sulfonylmethyl]hexan-1-ol
SMILESCCCCC(CO)(CCCC)CS(=O)(=O)c1ccc(N(C)C)cc1Cc1ccc(OCc2ccc(CN3CCN(CCI)CC3)cc2)cc1
InChIInChI=1S/C40H58IN3O4S/c1-5-7-19-40(31-45,20-8-6-2)32-49(46,47)39-18-15-37(42(3)4)28-36(39)27-33-13-16-38(17-14-33)48-30-35-11-9-34(10-12-35)29-44-25-23-43(22-21-41)24-26-44/h9-18,28,45H,5-8,19-27,29-32H2,1-4H3
InChIKeyVLNLIMQUHWJCQA-UHFFFAOYSA-N
MW803.89 g/mol
LogP7.61
Rot. Bonds20

About 2-butyl-2-[[4-(dimethylamino)-2-[[4-[[4-[[4-(2-iodoethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]methyl]phenyl]sulfonylmethyl]hexan-1-ol

2-butyl-2-[[4-(dimethylamino)-2-[[4-[[4-[[4-(2-iodoethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]methyl]phenyl]sulfonylmethyl]hexan-1-ol (PubChem CID 143672432) has the molecular formula C40H58IN3O4S and a molecular weight of 803.89 g/mol. Its IUPAC name is 2-butyl-2-[[4-(dimethylamino)-2-[[4-[[4-[[4-(2-iodoethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]methyl]phenyl]sulfonylmethyl]hexan-1-ol.

Molecular Properties

Compound Name2-butyl-2-[[4-(dimethylamino)-2-[[4-[[4-[[4-(2-iodoethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]methyl]phenyl]sulfonylmethyl]hexan-1-ol
PubChem CID143672432
Molecular FormulaC40H58IN3O4S
Molecular Weight803.89 g/mol
Exact Mass803.32
IUPAC Name2-butyl-2-[[4-(dimethylamino)-2-[[4-[[4-[[4-(2-iodoethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]methyl]phenyl]sulfonylmethyl]hexan-1-ol
SMILESCCCCC(CO)(CCCC)CS(=O)(=O)c1ccc(N(C)C)cc1Cc1ccc(OCc2ccc(CN3CCN(CCI)CC3)cc2)cc1
InChIInChI=1S/C40H58IN3O4S/c1-5-7-19-40(31-45,20-8-6-2)32-49(46,47)39-18-15-37(42(3)4)28-36(39)27-33-13-16-38(17-14-33)48-30-35-11-9-34(10-12-35)29-44-25-23-43(22-21-41)24-26-44/h9-18,28,45H,5-8,19-27,29-32H2,1-4H3
InChIKeyVLNLIMQUHWJCQA-UHFFFAOYSA-N
XLogP7.61
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.89
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-butyl-2-[[4-(dimethylamino)-2-[[4-[[4-[[4-(2-iodoethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]methyl]phenyl]sulfonylmethyl]hexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-[[4-(dimethylamino)-2-[[4-[[4-[[4-(2-iodoethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]methyl]phenyl]sulfonylmethyl]hexan-1-ol?
The IUPAC name of 2-butyl-2-[[4-(dimethylamino)-2-[[4-[[4-[[4-(2-iodoethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]methyl]phenyl]sulfonylmethyl]hexan-1-ol (CID 143672432) is 2-butyl-2-[[4-(dimethylamino)-2-[[4-[[4-[[4-(2-iodoethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]methyl]phenyl]sulfonylmethyl]hexan-1-ol.
What is the SMILES notation for 2-butyl-2-[[4-(dimethylamino)-2-[[4-[[4-[[4-(2-iodoethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]methyl]phenyl]sulfonylmethyl]hexan-1-ol?
The canonical SMILES for 2-butyl-2-[[4-(dimethylamino)-2-[[4-[[4-[[4-(2-iodoethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]methyl]phenyl]sulfonylmethyl]hexan-1-ol is CCCCC(CO)(CCCC)CS(=O)(=O)c1ccc(N(C)C)cc1Cc1ccc(OCc2ccc(CN3CCN(CCI)CC3)cc2)cc1.
What is the InChIKey of 2-butyl-2-[[4-(dimethylamino)-2-[[4-[[4-[[4-(2-iodoethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]methyl]phenyl]sulfonylmethyl]hexan-1-ol?
The InChIKey is VLNLIMQUHWJCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58IN3O4S/c1-5-7-19-40(31-45,20-8-6-2)32-49(46,47)39-18-15-37(42(3)4)28-36(39)27-33-13-16-38(17-14-33)48-30-35-11-9-34(10-12-35)29-44-25-23-43(22-21-41)24-26-44/h9-18,28,45H,5-8,19-27,29-32H2,1-4H3.
What are the key properties of 2-butyl-2-[[4-(dimethylamino)-2-[[4-[[4-[[4-(2-iodoethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]methyl]phenyl]sulfonylmethyl]hexan-1-ol?
2-butyl-2-[[4-(dimethylamino)-2-[[4-[[4-[[4-(2-iodoethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]methyl]phenyl]sulfonylmethyl]hexan-1-ol has a molecular weight of 803.89 g/mol, XLogP of 7.61, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-[[4-(dimethylamino)-2-[[4-[[4-[[4-(2-iodoethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]methyl]phenyl]sulfonylmethyl]hexan-1-ol is sourced from PubChem (CID 143672432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).