9-[6-(1-tert-butylazetidin-3-yl)-3-(4-tert-butylpiperidin-1-yl)-3,6-dimethylheptyl]-2,2,3,3,8,8,9-heptamethyl-1,4,7-triazatricyclo[8.2.2.24,7]hexadecane

C45H87N5 — CID 166996422

IUPAC9-[6-(1-tert-butylazetidin-3-yl)-3-(4-tert-butylpiperidin-1-yl)-3,6-dimethylheptyl]-2,2,3,3,8,8,9-heptamethyl-1,4,7-triazatricyclo[8.2.2.24,7]hexadecane
SMILESCC(C)(C)C1CCN(C(C)(CCC(C)(C)C2CN(C(C)(C)C)C2)CCC2(C)C3CCN(CC3)C(C)(C)C(C)(C)N3CCN(CC3)C2(C)C)CC1
InChIInChI=1S/C45H87N5/c1-38(2,3)35-17-27-49(28-18-35)44(15,22-21-40(7,8)37-33-50(34-37)39(4,5)6)23-24-45(16)36-19-25-46(26-20-36)41(9,10)42(11,12)47-29-31-48(32-30-47)43(45,13)14/h35-37H,17-34H2,1-16H3
InChIKeyJPTBSLWQEBKEHF-UHFFFAOYSA-N
MW698.23 g/mol
LogP9.51
Rot. Bonds8

About 9-[6-(1-tert-butylazetidin-3-yl)-3-(4-tert-butylpiperidin-1-yl)-3,6-dimethylheptyl]-2,2,3,3,8,8,9-heptamethyl-1,4,7-triazatricyclo[8.2.2.24,7]hexadecane

9-[6-(1-tert-butylazetidin-3-yl)-3-(4-tert-butylpiperidin-1-yl)-3,6-dimethylheptyl]-2,2,3,3,8,8,9-heptamethyl-1,4,7-triazatricyclo[8.2.2.24,7]hexadecane (PubChem CID 166996422) has the molecular formula C45H87N5 and a molecular weight of 698.23 g/mol. Its IUPAC name is 9-[6-(1-tert-butylazetidin-3-yl)-3-(4-tert-butylpiperidin-1-yl)-3,6-dimethylheptyl]-2,2,3,3,8,8,9-heptamethyl-1,4,7-triazatricyclo[8.2.2.24,7]hexadecane.

Molecular Properties

Compound Name9-[6-(1-tert-butylazetidin-3-yl)-3-(4-tert-butylpiperidin-1-yl)-3,6-dimethylheptyl]-2,2,3,3,8,8,9-heptamethyl-1,4,7-triazatricyclo[8.2.2.24,7]hexadecane
PubChem CID166996422
Molecular FormulaC45H87N5
Molecular Weight698.23 g/mol
Exact Mass697.70
IUPAC Name9-[6-(1-tert-butylazetidin-3-yl)-3-(4-tert-butylpiperidin-1-yl)-3,6-dimethylheptyl]-2,2,3,3,8,8,9-heptamethyl-1,4,7-triazatricyclo[8.2.2.24,7]hexadecane
SMILESCC(C)(C)C1CCN(C(C)(CCC(C)(C)C2CN(C(C)(C)C)C2)CCC2(C)C3CCN(CC3)C(C)(C)C(C)(C)N3CCN(CC3)C2(C)C)CC1
InChIInChI=1S/C45H87N5/c1-38(2,3)35-17-27-49(28-18-35)44(15,22-21-40(7,8)37-33-50(34-37)39(4,5)6)23-24-45(16)36-19-25-46(26-20-36)41(9,10)42(11,12)47-29-31-48(32-30-47)43(45,13)14/h35-37H,17-34H2,1-16H3
InChIKeyJPTBSLWQEBKEHF-UHFFFAOYSA-N
XLogP9.51
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.23
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[6-(1-tert-butylazetidin-3-yl)-3-(4-tert-butylpiperidin-1-yl)-3,6-dimethylheptyl]-2,2,3,3,8,8,9-heptamethyl-1,4,7-triazatricyclo[8.2.2.24,7]hexadecane?
The IUPAC name of 9-[6-(1-tert-butylazetidin-3-yl)-3-(4-tert-butylpiperidin-1-yl)-3,6-dimethylheptyl]-2,2,3,3,8,8,9-heptamethyl-1,4,7-triazatricyclo[8.2.2.24,7]hexadecane (CID 166996422) is 9-[6-(1-tert-butylazetidin-3-yl)-3-(4-tert-butylpiperidin-1-yl)-3,6-dimethylheptyl]-2,2,3,3,8,8,9-heptamethyl-1,4,7-triazatricyclo[8.2.2.24,7]hexadecane.
What is the SMILES notation for 9-[6-(1-tert-butylazetidin-3-yl)-3-(4-tert-butylpiperidin-1-yl)-3,6-dimethylheptyl]-2,2,3,3,8,8,9-heptamethyl-1,4,7-triazatricyclo[8.2.2.24,7]hexadecane?
The canonical SMILES for 9-[6-(1-tert-butylazetidin-3-yl)-3-(4-tert-butylpiperidin-1-yl)-3,6-dimethylheptyl]-2,2,3,3,8,8,9-heptamethyl-1,4,7-triazatricyclo[8.2.2.24,7]hexadecane is CC(C)(C)C1CCN(C(C)(CCC(C)(C)C2CN(C(C)(C)C)C2)CCC2(C)C3CCN(CC3)C(C)(C)C(C)(C)N3CCN(CC3)C2(C)C)CC1.
What is the InChIKey of 9-[6-(1-tert-butylazetidin-3-yl)-3-(4-tert-butylpiperidin-1-yl)-3,6-dimethylheptyl]-2,2,3,3,8,8,9-heptamethyl-1,4,7-triazatricyclo[8.2.2.24,7]hexadecane?
The InChIKey is JPTBSLWQEBKEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H87N5/c1-38(2,3)35-17-27-49(28-18-35)44(15,22-21-40(7,8)37-33-50(34-37)39(4,5)6)23-24-45(16)36-19-25-46(26-20-36)41(9,10)42(11,12)47-29-31-48(32-30-47)43(45,13)14/h35-37H,17-34H2,1-16H3.
What are the key properties of 9-[6-(1-tert-butylazetidin-3-yl)-3-(4-tert-butylpiperidin-1-yl)-3,6-dimethylheptyl]-2,2,3,3,8,8,9-heptamethyl-1,4,7-triazatricyclo[8.2.2.24,7]hexadecane?
9-[6-(1-tert-butylazetidin-3-yl)-3-(4-tert-butylpiperidin-1-yl)-3,6-dimethylheptyl]-2,2,3,3,8,8,9-heptamethyl-1,4,7-triazatricyclo[8.2.2.24,7]hexadecane has a molecular weight of 698.23 g/mol, XLogP of 9.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(1-tert-butylazetidin-3-yl)-3-(4-tert-butylpiperidin-1-yl)-3,6-dimethylheptyl]-2,2,3,3,8,8,9-heptamethyl-1,4,7-triazatricyclo[8.2.2.24,7]hexadecane is sourced from PubChem (CID 166996422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).