(3S)-1-[(4-methoxycyclohexyl)methyl]-3-methylpiperazin-4-ium

C13H27N2O+ — CID 165137690

IUPAC(3S)-1-[(4-methoxycyclohexyl)methyl]-3-methylpiperazin-4-ium
SMILESCOC1CCC(CN2CC[NH2+][C@@H](C)C2)CC1
InChIInChI=1S/C13H26N2O/c1-11-9-15(8-7-14-11)10-12-3-5-13(16-2)6-4-12/h11-14H,3-10H2,1-2H3/p+1/t11-,12?,13?/m0/s1
InChIKeyRSKFASQZUNPJDV-HIFPTAJRSA-O
MW227.37 g/mol
LogP0.46
Rot. Bonds3

About (3S)-1-[(4-methoxycyclohexyl)methyl]-3-methylpiperazin-4-ium

(3S)-1-[(4-methoxycyclohexyl)methyl]-3-methylpiperazin-4-ium (PubChem CID 165137690) has the molecular formula C13H27N2O+ and a molecular weight of 227.37 g/mol. Its IUPAC name is (3S)-1-[(4-methoxycyclohexyl)methyl]-3-methylpiperazin-4-ium.

Molecular Properties

Compound Name(3S)-1-[(4-methoxycyclohexyl)methyl]-3-methylpiperazin-4-ium
PubChem CID165137690
Molecular FormulaC13H27N2O+
Molecular Weight227.37 g/mol
Exact Mass227.21
IUPAC Name(3S)-1-[(4-methoxycyclohexyl)methyl]-3-methylpiperazin-4-ium
SMILESCOC1CCC(CN2CC[NH2+][C@@H](C)C2)CC1
InChIInChI=1S/C13H26N2O/c1-11-9-15(8-7-14-11)10-12-3-5-13(16-2)6-4-12/h11-14H,3-10H2,1-2H3/p+1/t11-,12?,13?/m0/s1
InChIKeyRSKFASQZUNPJDV-HIFPTAJRSA-O
XLogP0.46
TPSA29.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-methoxycyclohexyl)methyl]-3-methylpiperazin-4-ium?
The IUPAC name of (3S)-1-[(4-methoxycyclohexyl)methyl]-3-methylpiperazin-4-ium (CID 165137690) is (3S)-1-[(4-methoxycyclohexyl)methyl]-3-methylpiperazin-4-ium.
What is the SMILES notation for (3S)-1-[(4-methoxycyclohexyl)methyl]-3-methylpiperazin-4-ium?
The canonical SMILES for (3S)-1-[(4-methoxycyclohexyl)methyl]-3-methylpiperazin-4-ium is COC1CCC(CN2CC[NH2+][C@@H](C)C2)CC1.
What is the InChIKey of (3S)-1-[(4-methoxycyclohexyl)methyl]-3-methylpiperazin-4-ium?
The InChIKey is RSKFASQZUNPJDV-HIFPTAJRSA-O. The full InChI is InChI=1S/C13H26N2O/c1-11-9-15(8-7-14-11)10-12-3-5-13(16-2)6-4-12/h11-14H,3-10H2,1-2H3/p+1/t11-,12?,13?/m0/s1.
What are the key properties of (3S)-1-[(4-methoxycyclohexyl)methyl]-3-methylpiperazin-4-ium?
(3S)-1-[(4-methoxycyclohexyl)methyl]-3-methylpiperazin-4-ium has a molecular weight of 227.37 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-methoxycyclohexyl)methyl]-3-methylpiperazin-4-ium is sourced from PubChem (CID 165137690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).