N-methyl-2-[(2Z)-2-(3-methylbut-2-enylidene)indol-1-ium-3-yl]ethanamine

C16H21N2+ — CID 135020789

IUPACN-methyl-2-[(2Z)-2-(3-methylbut-2-enylidene)indol-1-ium-3-yl]ethanamine
SMILESCNCCC1=c2ccccc2=[NH+]/C1=C\C=C(C)C
InChIInChI=1S/C16H20N2/c1-12(2)8-9-16-14(10-11-17-3)13-6-4-5-7-15(13)18-16/h4-9,17H,10-11H2,1-3H3/p+1/b16-9-
InChIKeyQCGUXTSCBUDIOE-SXGWCWSVSA-O
MW241.36 g/mol
LogP0.01
Rot. Bonds4

About N-methyl-2-[(2Z)-2-(3-methylbut-2-enylidene)indol-1-ium-3-yl]ethanamine

N-methyl-2-[(2Z)-2-(3-methylbut-2-enylidene)indol-1-ium-3-yl]ethanamine (PubChem CID 135020789) has the molecular formula C16H21N2+ and a molecular weight of 241.36 g/mol. Its IUPAC name is N-methyl-2-[(2Z)-2-(3-methylbut-2-enylidene)indol-1-ium-3-yl]ethanamine.

Molecular Properties

Compound NameN-methyl-2-[(2Z)-2-(3-methylbut-2-enylidene)indol-1-ium-3-yl]ethanamine
PubChem CID135020789
Molecular FormulaC16H21N2+
Molecular Weight241.36 g/mol
Exact Mass241.17
IUPAC NameN-methyl-2-[(2Z)-2-(3-methylbut-2-enylidene)indol-1-ium-3-yl]ethanamine
SMILESCNCCC1=c2ccccc2=[NH+]/C1=C\C=C(C)C
InChIInChI=1S/C16H20N2/c1-12(2)8-9-16-14(10-11-17-3)13-6-4-5-7-15(13)18-16/h4-9,17H,10-11H2,1-3H3/p+1/b16-9-
InChIKeyQCGUXTSCBUDIOE-SXGWCWSVSA-O
XLogP0.01
TPSA26.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(2Z)-2-(3-methylbut-2-enylidene)indol-1-ium-3-yl]ethanamine?
The IUPAC name of N-methyl-2-[(2Z)-2-(3-methylbut-2-enylidene)indol-1-ium-3-yl]ethanamine (CID 135020789) is N-methyl-2-[(2Z)-2-(3-methylbut-2-enylidene)indol-1-ium-3-yl]ethanamine.
What is the SMILES notation for N-methyl-2-[(2Z)-2-(3-methylbut-2-enylidene)indol-1-ium-3-yl]ethanamine?
The canonical SMILES for N-methyl-2-[(2Z)-2-(3-methylbut-2-enylidene)indol-1-ium-3-yl]ethanamine is CNCCC1=c2ccccc2=[NH+]/C1=C\C=C(C)C.
What is the InChIKey of N-methyl-2-[(2Z)-2-(3-methylbut-2-enylidene)indol-1-ium-3-yl]ethanamine?
The InChIKey is QCGUXTSCBUDIOE-SXGWCWSVSA-O. The full InChI is InChI=1S/C16H20N2/c1-12(2)8-9-16-14(10-11-17-3)13-6-4-5-7-15(13)18-16/h4-9,17H,10-11H2,1-3H3/p+1/b16-9-.
What are the key properties of N-methyl-2-[(2Z)-2-(3-methylbut-2-enylidene)indol-1-ium-3-yl]ethanamine?
N-methyl-2-[(2Z)-2-(3-methylbut-2-enylidene)indol-1-ium-3-yl]ethanamine has a molecular weight of 241.36 g/mol, XLogP of 0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(2Z)-2-(3-methylbut-2-enylidene)indol-1-ium-3-yl]ethanamine is sourced from PubChem (CID 135020789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).