3-butyl-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;hydrochloride

C23H29ClN4 — CID 22249522

IUPAC3-butyl-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;hydrochloride
SMILESCCCCn1ccc2c(C)nc3c(-c4c(C)cc(C)cc4C)c(C)nn3c21.Cl
InChIInChI=1S/C23H28N4.ClH/c1-7-8-10-26-11-9-19-17(5)24-22-21(18(6)25-27(22)23(19)26)20-15(3)12-14(2)13-16(20)4;/h9,11-13H,7-8,10H2,1-6H3;1H
InChIKeySFDNCFFNBDFMRN-UHFFFAOYSA-N
MW396.97 g/mol
LogP6.11
Rot. Bonds4

About 3-butyl-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;hydrochloride

3-butyl-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;hydrochloride (PubChem CID 22249522) has the molecular formula C23H29ClN4 and a molecular weight of 396.97 g/mol. Its IUPAC name is 3-butyl-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;hydrochloride.

Molecular Properties

Compound Name3-butyl-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;hydrochloride
PubChem CID22249522
Molecular FormulaC23H29ClN4
Molecular Weight396.97 g/mol
Exact Mass396.21
IUPAC Name3-butyl-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;hydrochloride
SMILESCCCCn1ccc2c(C)nc3c(-c4c(C)cc(C)cc4C)c(C)nn3c21.Cl
InChIInChI=1S/C23H28N4.ClH/c1-7-8-10-26-11-9-19-17(5)24-22-21(18(6)25-27(22)23(19)26)20-15(3)12-14(2)13-16(20)4;/h9,11-13H,7-8,10H2,1-6H3;1H
InChIKeySFDNCFFNBDFMRN-UHFFFAOYSA-N
XLogP6.11
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.97
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-butyl-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;hydrochloride?
The IUPAC name of 3-butyl-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;hydrochloride (CID 22249522) is 3-butyl-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;hydrochloride.
What is the SMILES notation for 3-butyl-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;hydrochloride?
The canonical SMILES for 3-butyl-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;hydrochloride is CCCCn1ccc2c(C)nc3c(-c4c(C)cc(C)cc4C)c(C)nn3c21.Cl.
What is the InChIKey of 3-butyl-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;hydrochloride?
The InChIKey is SFDNCFFNBDFMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4.ClH/c1-7-8-10-26-11-9-19-17(5)24-22-21(18(6)25-27(22)23(19)26)20-15(3)12-14(2)13-16(20)4;/h9,11-13H,7-8,10H2,1-6H3;1H.
What are the key properties of 3-butyl-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;hydrochloride?
3-butyl-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;hydrochloride has a molecular weight of 396.97 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;hydrochloride is sourced from PubChem (CID 22249522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).