cyclohexyl-(4-hydroxycyclohexyl)-methyl-[4-(1-methyltetrazol-5-yl)butanethioyl]azanium

C19H34N5OS+ — CID 88700462

IUPACcyclohexyl-(4-hydroxycyclohexyl)-methyl-[4-(1-methyltetrazol-5-yl)butanethioyl]azanium
SMILESCn1nnnc1CCCC(=S)[N+](C)(C1CCCCC1)C1CCC(O)CC1
InChIInChI=1S/C19H34N5OS/c1-23-18(20-21-22-23)9-6-10-19(26)24(2,15-7-4-3-5-8-15)16-11-13-17(25)14-12-16/h15-17,25H,3-14H2,1-2H3/q+1
InChIKeyUYCPBIQZPULGGT-UHFFFAOYSA-N
MW380.58 g/mol
LogP2.94
Rot. Bonds6

About cyclohexyl-(4-hydroxycyclohexyl)-methyl-[4-(1-methyltetrazol-5-yl)butanethioyl]azanium

cyclohexyl-(4-hydroxycyclohexyl)-methyl-[4-(1-methyltetrazol-5-yl)butanethioyl]azanium (PubChem CID 88700462) has the molecular formula C19H34N5OS+ and a molecular weight of 380.58 g/mol. Its IUPAC name is cyclohexyl-(4-hydroxycyclohexyl)-methyl-[4-(1-methyltetrazol-5-yl)butanethioyl]azanium.

Molecular Properties

Compound Namecyclohexyl-(4-hydroxycyclohexyl)-methyl-[4-(1-methyltetrazol-5-yl)butanethioyl]azanium
PubChem CID88700462
Molecular FormulaC19H34N5OS+
Molecular Weight380.58 g/mol
Exact Mass380.25
IUPAC Namecyclohexyl-(4-hydroxycyclohexyl)-methyl-[4-(1-methyltetrazol-5-yl)butanethioyl]azanium
SMILESCn1nnnc1CCCC(=S)[N+](C)(C1CCCCC1)C1CCC(O)CC1
InChIInChI=1S/C19H34N5OS/c1-23-18(20-21-22-23)9-6-10-19(26)24(2,15-7-4-3-5-8-15)16-11-13-17(25)14-12-16/h15-17,25H,3-14H2,1-2H3/q+1
InChIKeyUYCPBIQZPULGGT-UHFFFAOYSA-N
XLogP2.94
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.58
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-(4-hydroxycyclohexyl)-methyl-[4-(1-methyltetrazol-5-yl)butanethioyl]azanium?
The IUPAC name of cyclohexyl-(4-hydroxycyclohexyl)-methyl-[4-(1-methyltetrazol-5-yl)butanethioyl]azanium (CID 88700462) is cyclohexyl-(4-hydroxycyclohexyl)-methyl-[4-(1-methyltetrazol-5-yl)butanethioyl]azanium.
What is the SMILES notation for cyclohexyl-(4-hydroxycyclohexyl)-methyl-[4-(1-methyltetrazol-5-yl)butanethioyl]azanium?
The canonical SMILES for cyclohexyl-(4-hydroxycyclohexyl)-methyl-[4-(1-methyltetrazol-5-yl)butanethioyl]azanium is Cn1nnnc1CCCC(=S)[N+](C)(C1CCCCC1)C1CCC(O)CC1.
What is the InChIKey of cyclohexyl-(4-hydroxycyclohexyl)-methyl-[4-(1-methyltetrazol-5-yl)butanethioyl]azanium?
The InChIKey is UYCPBIQZPULGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N5OS/c1-23-18(20-21-22-23)9-6-10-19(26)24(2,15-7-4-3-5-8-15)16-11-13-17(25)14-12-16/h15-17,25H,3-14H2,1-2H3/q+1.
What are the key properties of cyclohexyl-(4-hydroxycyclohexyl)-methyl-[4-(1-methyltetrazol-5-yl)butanethioyl]azanium?
cyclohexyl-(4-hydroxycyclohexyl)-methyl-[4-(1-methyltetrazol-5-yl)butanethioyl]azanium has a molecular weight of 380.58 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-(4-hydroxycyclohexyl)-methyl-[4-(1-methyltetrazol-5-yl)butanethioyl]azanium is sourced from PubChem (CID 88700462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).