(9R)-1-[(2,4-dimethylphenyl)methyl]-3,6-diazoniatricyclo[4.3.1.13,8]undecan-9-ol

C18H28N2O+2 — CID 7126740

IUPAC(9R)-1-[(2,4-dimethylphenyl)methyl]-3,6-diazoniatricyclo[4.3.1.13,8]undecan-9-ol
SMILESCc1ccc(CC23C[NH+]4CC[NH+](CC(C4)[C@H]2O)C3)c(C)c1
InChIInChI=1S/C18H26N2O/c1-13-3-4-15(14(2)7-13)8-18-11-19-5-6-20(12-18)10-16(9-19)17(18)21/h3-4,7,16-17,21H,5-6,8-12H2,1-2H3/p+2/t16?,17-,18?/m1/s1
InChIKeyZCEHQAIPDAYTJE-LXPRWKDFSA-P
MW288.44 g/mol
LogP-1.38
Rot. Bonds2

About (9R)-1-[(2,4-dimethylphenyl)methyl]-3,6-diazoniatricyclo[4.3.1.13,8]undecan-9-ol

(9R)-1-[(2,4-dimethylphenyl)methyl]-3,6-diazoniatricyclo[4.3.1.13,8]undecan-9-ol (PubChem CID 7126740) has the molecular formula C18H28N2O+2 and a molecular weight of 288.44 g/mol. Its IUPAC name is (9R)-1-[(2,4-dimethylphenyl)methyl]-3,6-diazoniatricyclo[4.3.1.13,8]undecan-9-ol.

Molecular Properties

Compound Name(9R)-1-[(2,4-dimethylphenyl)methyl]-3,6-diazoniatricyclo[4.3.1.13,8]undecan-9-ol
PubChem CID7126740
Molecular FormulaC18H28N2O+2
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name(9R)-1-[(2,4-dimethylphenyl)methyl]-3,6-diazoniatricyclo[4.3.1.13,8]undecan-9-ol
SMILESCc1ccc(CC23C[NH+]4CC[NH+](CC(C4)[C@H]2O)C3)c(C)c1
InChIInChI=1S/C18H26N2O/c1-13-3-4-15(14(2)7-13)8-18-11-19-5-6-20(12-18)10-16(9-19)17(18)21/h3-4,7,16-17,21H,5-6,8-12H2,1-2H3/p+2/t16?,17-,18?/m1/s1
InChIKeyZCEHQAIPDAYTJE-LXPRWKDFSA-P
XLogP-1.38
TPSA29.11 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 5-1.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

(2R,4S,5S)-4-[(2,4-dimethylphenyl)methyl]-1,2,5-trimethylpiperidin-1-ium-4-ol
CID 7007075
(2R,4S,5S)-4-[(2,4-dimethylphenyl)methyl]-1,2,5-trimethylpiperidin-4-ol
CID 7007076
1-(cyclopropylmethyl)-2,4-dimethylbenzene
CID 156717993
(NE)-N-[1-(2,4-dimethylphenyl)propan-2-ylidene]hydroxylamine
CID 24721590
2,4-dimethyl-1-(3-methyl-2-methylidenebut-3-enyl)benzene
CID 143489955
3-[(2,4-dimethylphenyl)methylamino]-2,2-dimethylcyclobutan-1-ol
CID 113357530
1-ethyl-2,4-dimethylbenzene;propane
CID 143347602
1-cyclopentyl-3-[(2,4-dimethylphenyl)methyl]urea
CID 47322167
[(2R)-1-[(2,4-dimethylphenyl)methyl]piperidin-1-ium-2-yl]methanol
CID 7428119
1-[2-(2,4-dimethylphenyl)ethyl]-4-hydroxypyrrolidin-2-one
CID 168702642
3-amino-N-[(2,4-dimethylphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119715901
2-[2-(2,4-dimethylphenyl)ethyl]oxirane
CID 83928048

Frequently Asked Questions

What is the IUPAC name of (9R)-1-[(2,4-dimethylphenyl)methyl]-3,6-diazoniatricyclo[4.3.1.13,8]undecan-9-ol?
The IUPAC name of (9R)-1-[(2,4-dimethylphenyl)methyl]-3,6-diazoniatricyclo[4.3.1.13,8]undecan-9-ol (CID 7126740) is (9R)-1-[(2,4-dimethylphenyl)methyl]-3,6-diazoniatricyclo[4.3.1.13,8]undecan-9-ol.
What is the SMILES notation for (9R)-1-[(2,4-dimethylphenyl)methyl]-3,6-diazoniatricyclo[4.3.1.13,8]undecan-9-ol?
The canonical SMILES for (9R)-1-[(2,4-dimethylphenyl)methyl]-3,6-diazoniatricyclo[4.3.1.13,8]undecan-9-ol is Cc1ccc(CC23C[NH+]4CC[NH+](CC(C4)[C@H]2O)C3)c(C)c1.
What is the InChIKey of (9R)-1-[(2,4-dimethylphenyl)methyl]-3,6-diazoniatricyclo[4.3.1.13,8]undecan-9-ol?
The InChIKey is ZCEHQAIPDAYTJE-LXPRWKDFSA-P. The full InChI is InChI=1S/C18H26N2O/c1-13-3-4-15(14(2)7-13)8-18-11-19-5-6-20(12-18)10-16(9-19)17(18)21/h3-4,7,16-17,21H,5-6,8-12H2,1-2H3/p+2/t16?,17-,18?/m1/s1.
What are the key properties of (9R)-1-[(2,4-dimethylphenyl)methyl]-3,6-diazoniatricyclo[4.3.1.13,8]undecan-9-ol?
(9R)-1-[(2,4-dimethylphenyl)methyl]-3,6-diazoniatricyclo[4.3.1.13,8]undecan-9-ol has a molecular weight of 288.44 g/mol, XLogP of -1.38, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-1-[(2,4-dimethylphenyl)methyl]-3,6-diazoniatricyclo[4.3.1.13,8]undecan-9-ol is sourced from PubChem (CID 7126740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).