4-[4-(tert-butylamino)-2,2-dimethyl-1H-1,3-diazet-3-ium-3-yl]cyclohexan-1-ol

C14H28N3O+ — CID 123270864

IUPAC4-[4-(tert-butylamino)-2,2-dimethyl-1H-1,3-diazet-3-ium-3-yl]cyclohexan-1-ol
SMILESCC(C)(C)NC1=[N+](C2CCC(O)CC2)C(C)(C)N1
InChIInChI=1S/C14H27N3O/c1-13(2,3)15-12-16-14(4,5)17(12)10-6-8-11(18)9-7-10/h10-11,18H,6-9H2,1-5H3,(H,15,16)/p+1
InChIKeyYFDSCXUOABDGFC-UHFFFAOYSA-O
MW254.40 g/mol
LogP1.39
Rot. Bonds1

About 4-[4-(tert-butylamino)-2,2-dimethyl-1H-1,3-diazet-3-ium-3-yl]cyclohexan-1-ol

4-[4-(tert-butylamino)-2,2-dimethyl-1H-1,3-diazet-3-ium-3-yl]cyclohexan-1-ol (PubChem CID 123270864) has the molecular formula C14H28N3O+ and a molecular weight of 254.40 g/mol. Its IUPAC name is 4-[4-(tert-butylamino)-2,2-dimethyl-1H-1,3-diazet-3-ium-3-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[4-(tert-butylamino)-2,2-dimethyl-1H-1,3-diazet-3-ium-3-yl]cyclohexan-1-ol
PubChem CID123270864
Molecular FormulaC14H28N3O+
Molecular Weight254.40 g/mol
Exact Mass254.22
IUPAC Name4-[4-(tert-butylamino)-2,2-dimethyl-1H-1,3-diazet-3-ium-3-yl]cyclohexan-1-ol
SMILESCC(C)(C)NC1=[N+](C2CCC(O)CC2)C(C)(C)N1
InChIInChI=1S/C14H27N3O/c1-13(2,3)15-12-16-14(4,5)17(12)10-6-8-11(18)9-7-10/h10-11,18H,6-9H2,1-5H3,(H,15,16)/p+1
InChIKeyYFDSCXUOABDGFC-UHFFFAOYSA-O
XLogP1.39
TPSA47.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(tert-butylamino)-2,2-dimethyl-1H-1,3-diazet-3-ium-3-yl]cyclohexan-1-ol?
The IUPAC name of 4-[4-(tert-butylamino)-2,2-dimethyl-1H-1,3-diazet-3-ium-3-yl]cyclohexan-1-ol (CID 123270864) is 4-[4-(tert-butylamino)-2,2-dimethyl-1H-1,3-diazet-3-ium-3-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[4-(tert-butylamino)-2,2-dimethyl-1H-1,3-diazet-3-ium-3-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[4-(tert-butylamino)-2,2-dimethyl-1H-1,3-diazet-3-ium-3-yl]cyclohexan-1-ol is CC(C)(C)NC1=[N+](C2CCC(O)CC2)C(C)(C)N1.
What is the InChIKey of 4-[4-(tert-butylamino)-2,2-dimethyl-1H-1,3-diazet-3-ium-3-yl]cyclohexan-1-ol?
The InChIKey is YFDSCXUOABDGFC-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H27N3O/c1-13(2,3)15-12-16-14(4,5)17(12)10-6-8-11(18)9-7-10/h10-11,18H,6-9H2,1-5H3,(H,15,16)/p+1.
What are the key properties of 4-[4-(tert-butylamino)-2,2-dimethyl-1H-1,3-diazet-3-ium-3-yl]cyclohexan-1-ol?
4-[4-(tert-butylamino)-2,2-dimethyl-1H-1,3-diazet-3-ium-3-yl]cyclohexan-1-ol has a molecular weight of 254.40 g/mol, XLogP of 1.39, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(tert-butylamino)-2,2-dimethyl-1H-1,3-diazet-3-ium-3-yl]cyclohexan-1-ol is sourced from PubChem (CID 123270864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).