1-[3-(4-methylpiperazine-1,4-diium-1-yl)prop-1-ynyl]cyclohexan-1-ol

C14H26N2O+2 — CID 6942636

IUPAC1-[3-(4-methylpiperazine-1,4-diium-1-yl)prop-1-ynyl]cyclohexan-1-ol
SMILESC[NH+]1CC[NH+](CC#CC2(O)CCCCC2)CC1
InChIInChI=1S/C14H24N2O/c1-15-10-12-16(13-11-15)9-5-8-14(17)6-3-2-4-7-14/h17H,2-4,6-7,9-13H2,1H3/p+2
InChIKeyJHUANLCSKLKBEO-UHFFFAOYSA-P
MW238.37 g/mol
LogP-1.90
Rot. Bonds1

About 1-[3-(4-methylpiperazine-1,4-diium-1-yl)prop-1-ynyl]cyclohexan-1-ol

1-[3-(4-methylpiperazine-1,4-diium-1-yl)prop-1-ynyl]cyclohexan-1-ol (PubChem CID 6942636) has the molecular formula C14H26N2O+2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 1-[3-(4-methylpiperazine-1,4-diium-1-yl)prop-1-ynyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[3-(4-methylpiperazine-1,4-diium-1-yl)prop-1-ynyl]cyclohexan-1-ol
PubChem CID6942636
Molecular FormulaC14H26N2O+2
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name1-[3-(4-methylpiperazine-1,4-diium-1-yl)prop-1-ynyl]cyclohexan-1-ol
SMILESC[NH+]1CC[NH+](CC#CC2(O)CCCCC2)CC1
InChIInChI=1S/C14H24N2O/c1-15-10-12-16(13-11-15)9-5-8-14(17)6-3-2-4-7-14/h17H,2-4,6-7,9-13H2,1H3/p+2
InChIKeyJHUANLCSKLKBEO-UHFFFAOYSA-P
XLogP-1.90
TPSA29.11 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 5-1.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylpiperazine-1,4-diium-1-yl)prop-1-ynyl]cyclohexan-1-ol?
The IUPAC name of 1-[3-(4-methylpiperazine-1,4-diium-1-yl)prop-1-ynyl]cyclohexan-1-ol (CID 6942636) is 1-[3-(4-methylpiperazine-1,4-diium-1-yl)prop-1-ynyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[3-(4-methylpiperazine-1,4-diium-1-yl)prop-1-ynyl]cyclohexan-1-ol?
The canonical SMILES for 1-[3-(4-methylpiperazine-1,4-diium-1-yl)prop-1-ynyl]cyclohexan-1-ol is C[NH+]1CC[NH+](CC#CC2(O)CCCCC2)CC1.
What is the InChIKey of 1-[3-(4-methylpiperazine-1,4-diium-1-yl)prop-1-ynyl]cyclohexan-1-ol?
The InChIKey is JHUANLCSKLKBEO-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H24N2O/c1-15-10-12-16(13-11-15)9-5-8-14(17)6-3-2-4-7-14/h17H,2-4,6-7,9-13H2,1H3/p+2.
What are the key properties of 1-[3-(4-methylpiperazine-1,4-diium-1-yl)prop-1-ynyl]cyclohexan-1-ol?
1-[3-(4-methylpiperazine-1,4-diium-1-yl)prop-1-ynyl]cyclohexan-1-ol has a molecular weight of 238.37 g/mol, XLogP of -1.90, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylpiperazine-1,4-diium-1-yl)prop-1-ynyl]cyclohexan-1-ol is sourced from PubChem (CID 6942636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).