cyclohexyl-[4-ethoxy-2-(3-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-8-ylidene]azanium

C26H33N2O2+ — CID 3706365

IUPACcyclohexyl-[4-ethoxy-2-(3-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-8-ylidene]azanium
SMILESCCOc1ccc/c(=[NH+]\C2CCCCC2)c2c(C)n(-c3cccc(OC)c3)c(C)c12
InChIInChI=1S/C26H32N2O2/c1-5-30-24-16-10-15-23(27-20-11-7-6-8-12-20)25-18(2)28(19(3)26(24)25)21-13-9-14-22(17-21)29-4/h9-10,13-17,20H,5-8,11-12H2,1-4H3/p+1/b27-23+
InChIKeyDVDGBADYEXAXDG-SLEBQGDGSA-O
MW405.56 g/mol
LogP3.97
Rot. Bonds5

About cyclohexyl-[4-ethoxy-2-(3-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-8-ylidene]azanium

cyclohexyl-[4-ethoxy-2-(3-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-8-ylidene]azanium (PubChem CID 3706365) has the molecular formula C26H33N2O2+ and a molecular weight of 405.56 g/mol. Its IUPAC name is cyclohexyl-[4-ethoxy-2-(3-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-8-ylidene]azanium.

Molecular Properties

Compound Namecyclohexyl-[4-ethoxy-2-(3-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-8-ylidene]azanium
PubChem CID3706365
Molecular FormulaC26H33N2O2+
Molecular Weight405.56 g/mol
Exact Mass405.25
IUPAC Namecyclohexyl-[4-ethoxy-2-(3-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-8-ylidene]azanium
SMILESCCOc1ccc/c(=[NH+]\C2CCCCC2)c2c(C)n(-c3cccc(OC)c3)c(C)c12
InChIInChI=1S/C26H32N2O2/c1-5-30-24-16-10-15-23(27-20-11-7-6-8-12-20)25-18(2)28(19(3)26(24)25)21-13-9-14-22(17-21)29-4/h9-10,13-17,20H,5-8,11-12H2,1-4H3/p+1/b27-23+
InChIKeyDVDGBADYEXAXDG-SLEBQGDGSA-O
XLogP3.97
TPSA37.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[4-ethoxy-2-(3-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-8-ylidene]azanium?
The IUPAC name of cyclohexyl-[4-ethoxy-2-(3-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-8-ylidene]azanium (CID 3706365) is cyclohexyl-[4-ethoxy-2-(3-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-8-ylidene]azanium.
What is the SMILES notation for cyclohexyl-[4-ethoxy-2-(3-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-8-ylidene]azanium?
The canonical SMILES for cyclohexyl-[4-ethoxy-2-(3-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-8-ylidene]azanium is CCOc1ccc/c(=[NH+]\C2CCCCC2)c2c(C)n(-c3cccc(OC)c3)c(C)c12.
What is the InChIKey of cyclohexyl-[4-ethoxy-2-(3-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-8-ylidene]azanium?
The InChIKey is DVDGBADYEXAXDG-SLEBQGDGSA-O. The full InChI is InChI=1S/C26H32N2O2/c1-5-30-24-16-10-15-23(27-20-11-7-6-8-12-20)25-18(2)28(19(3)26(24)25)21-13-9-14-22(17-21)29-4/h9-10,13-17,20H,5-8,11-12H2,1-4H3/p+1/b27-23+.
What are the key properties of cyclohexyl-[4-ethoxy-2-(3-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-8-ylidene]azanium?
cyclohexyl-[4-ethoxy-2-(3-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-8-ylidene]azanium has a molecular weight of 405.56 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[4-ethoxy-2-(3-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-8-ylidene]azanium is sourced from PubChem (CID 3706365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).