1-methyl-11-propan-2-yl-18-azatricyclo[9.6.1.05,14]octadecane

C21H39N — CID 91557171

IUPAC1-methyl-11-propan-2-yl-18-azatricyclo[9.6.1.05,14]octadecane
SMILESCC(C)C12CCCCCC3CCCC(C)(CCCC3CC1)N2
InChIInChI=1S/C21H39N/c1-17(2)21-15-6-4-5-9-18-10-7-13-20(3,22-21)14-8-11-19(18)12-16-21/h17-19,22H,4-16H2,1-3H3
InChIKeySVJHIOWBXCIKQP-UHFFFAOYSA-N
MW305.55 g/mol
LogP6.07
Rot. Bonds1

About 1-methyl-11-propan-2-yl-18-azatricyclo[9.6.1.05,14]octadecane

1-methyl-11-propan-2-yl-18-azatricyclo[9.6.1.05,14]octadecane (PubChem CID 91557171) has the molecular formula C21H39N and a molecular weight of 305.55 g/mol. Its IUPAC name is 1-methyl-11-propan-2-yl-18-azatricyclo[9.6.1.05,14]octadecane.

Molecular Properties

Compound Name1-methyl-11-propan-2-yl-18-azatricyclo[9.6.1.05,14]octadecane
PubChem CID91557171
Molecular FormulaC21H39N
Molecular Weight305.55 g/mol
Exact Mass305.31
IUPAC Name1-methyl-11-propan-2-yl-18-azatricyclo[9.6.1.05,14]octadecane
SMILESCC(C)C12CCCCCC3CCCC(C)(CCCC3CC1)N2
InChIInChI=1S/C21H39N/c1-17(2)21-15-6-4-5-9-18-10-7-13-20(3,22-21)14-8-11-19(18)12-16-21/h17-19,22H,4-16H2,1-3H3
InChIKeySVJHIOWBXCIKQP-UHFFFAOYSA-N
XLogP6.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.55
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-11-propan-2-yl-18-azatricyclo[9.6.1.05,14]octadecane?
The IUPAC name of 1-methyl-11-propan-2-yl-18-azatricyclo[9.6.1.05,14]octadecane (CID 91557171) is 1-methyl-11-propan-2-yl-18-azatricyclo[9.6.1.05,14]octadecane.
What is the SMILES notation for 1-methyl-11-propan-2-yl-18-azatricyclo[9.6.1.05,14]octadecane?
The canonical SMILES for 1-methyl-11-propan-2-yl-18-azatricyclo[9.6.1.05,14]octadecane is CC(C)C12CCCCCC3CCCC(C)(CCCC3CC1)N2.
What is the InChIKey of 1-methyl-11-propan-2-yl-18-azatricyclo[9.6.1.05,14]octadecane?
The InChIKey is SVJHIOWBXCIKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N/c1-17(2)21-15-6-4-5-9-18-10-7-13-20(3,22-21)14-8-11-19(18)12-16-21/h17-19,22H,4-16H2,1-3H3.
What are the key properties of 1-methyl-11-propan-2-yl-18-azatricyclo[9.6.1.05,14]octadecane?
1-methyl-11-propan-2-yl-18-azatricyclo[9.6.1.05,14]octadecane has a molecular weight of 305.55 g/mol, XLogP of 6.07, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-11-propan-2-yl-18-azatricyclo[9.6.1.05,14]octadecane is sourced from PubChem (CID 91557171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).