1-methyl-4-[4-[methyl-[2-[2-[methyl(sulfinato)amino]ethoxy]acetyl]amino]cyclohexyl]piperazine

C17H33N4O4S- — CID 90131883

IUPAC1-methyl-4-[4-[methyl-[2-[2-[methyl(sulfinato)amino]ethoxy]acetyl]amino]cyclohexyl]piperazine
SMILESCN1CCN(C2CCC(N(C)C(=O)COCCN(C)S(=O)[O-])CC2)CC1
InChIInChI=1S/C17H34N4O4S/c1-18-8-10-21(11-9-18)16-6-4-15(5-7-16)20(3)17(22)14-25-13-12-19(2)26(23)24/h15-16H,4-14H2,1-3H3,(H,23,24)/p-1
InChIKeyIGPVOKGJPCQVDU-UHFFFAOYSA-M
MW389.54 g/mol
LogP-0.25
Rot. Bonds8

About 1-methyl-4-[4-[methyl-[2-[2-[methyl(sulfinato)amino]ethoxy]acetyl]amino]cyclohexyl]piperazine

1-methyl-4-[4-[methyl-[2-[2-[methyl(sulfinato)amino]ethoxy]acetyl]amino]cyclohexyl]piperazine (PubChem CID 90131883) has the molecular formula C17H33N4O4S- and a molecular weight of 389.54 g/mol. Its IUPAC name is 1-methyl-4-[4-[methyl-[2-[2-[methyl(sulfinato)amino]ethoxy]acetyl]amino]cyclohexyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[4-[methyl-[2-[2-[methyl(sulfinato)amino]ethoxy]acetyl]amino]cyclohexyl]piperazine
PubChem CID90131883
Molecular FormulaC17H33N4O4S-
Molecular Weight389.54 g/mol
Exact Mass389.22
IUPAC Name1-methyl-4-[4-[methyl-[2-[2-[methyl(sulfinato)amino]ethoxy]acetyl]amino]cyclohexyl]piperazine
SMILESCN1CCN(C2CCC(N(C)C(=O)COCCN(C)S(=O)[O-])CC2)CC1
InChIInChI=1S/C17H34N4O4S/c1-18-8-10-21(11-9-18)16-6-4-15(5-7-16)20(3)17(22)14-25-13-12-19(2)26(23)24/h15-16H,4-14H2,1-3H3,(H,23,24)/p-1
InChIKeyIGPVOKGJPCQVDU-UHFFFAOYSA-M
XLogP-0.25
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-[methyl-[2-[2-[methyl(sulfinato)amino]ethoxy]acetyl]amino]cyclohexyl]piperazine?
The IUPAC name of 1-methyl-4-[4-[methyl-[2-[2-[methyl(sulfinato)amino]ethoxy]acetyl]amino]cyclohexyl]piperazine (CID 90131883) is 1-methyl-4-[4-[methyl-[2-[2-[methyl(sulfinato)amino]ethoxy]acetyl]amino]cyclohexyl]piperazine.
What is the SMILES notation for 1-methyl-4-[4-[methyl-[2-[2-[methyl(sulfinato)amino]ethoxy]acetyl]amino]cyclohexyl]piperazine?
The canonical SMILES for 1-methyl-4-[4-[methyl-[2-[2-[methyl(sulfinato)amino]ethoxy]acetyl]amino]cyclohexyl]piperazine is CN1CCN(C2CCC(N(C)C(=O)COCCN(C)S(=O)[O-])CC2)CC1.
What is the InChIKey of 1-methyl-4-[4-[methyl-[2-[2-[methyl(sulfinato)amino]ethoxy]acetyl]amino]cyclohexyl]piperazine?
The InChIKey is IGPVOKGJPCQVDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H34N4O4S/c1-18-8-10-21(11-9-18)16-6-4-15(5-7-16)20(3)17(22)14-25-13-12-19(2)26(23)24/h15-16H,4-14H2,1-3H3,(H,23,24)/p-1.
What are the key properties of 1-methyl-4-[4-[methyl-[2-[2-[methyl(sulfinato)amino]ethoxy]acetyl]amino]cyclohexyl]piperazine?
1-methyl-4-[4-[methyl-[2-[2-[methyl(sulfinato)amino]ethoxy]acetyl]amino]cyclohexyl]piperazine has a molecular weight of 389.54 g/mol, XLogP of -0.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-[methyl-[2-[2-[methyl(sulfinato)amino]ethoxy]acetyl]amino]cyclohexyl]piperazine is sourced from PubChem (CID 90131883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).