[7-(1-aminoethyl)-2,8,10-trimethyl-5-(3-methylbutyl)undec-10-enylidene]-ethenylideneazanium

C23H43N2+ — CID 123466464

IUPAC[7-(1-aminoethyl)-2,8,10-trimethyl-5-(3-methylbutyl)undec-10-enylidene]-ethenylideneazanium
SMILESC=C=[N+]=CC(C)CCC(CCC(C)C)CC(C(C)N)C(C)CC(=C)C
InChIInChI=1S/C23H43N2/c1-9-25-16-19(6)11-13-22(12-10-17(2)3)15-23(21(8)24)20(7)14-18(4)5/h16-17,19-23H,1,4,10-15,24H2,2-3,5-8H3/q+1
InChIKeySGXQWZBQCRHJJI-UHFFFAOYSA-N
MW347.61 g/mol
LogP5.40
Rot. Bonds13

About [7-(1-aminoethyl)-2,8,10-trimethyl-5-(3-methylbutyl)undec-10-enylidene]-ethenylideneazanium

[7-(1-aminoethyl)-2,8,10-trimethyl-5-(3-methylbutyl)undec-10-enylidene]-ethenylideneazanium (PubChem CID 123466464) has the molecular formula C23H43N2+ and a molecular weight of 347.61 g/mol. Its IUPAC name is [7-(1-aminoethyl)-2,8,10-trimethyl-5-(3-methylbutyl)undec-10-enylidene]-ethenylideneazanium.

Molecular Properties

Compound Name[7-(1-aminoethyl)-2,8,10-trimethyl-5-(3-methylbutyl)undec-10-enylidene]-ethenylideneazanium
PubChem CID123466464
Molecular FormulaC23H43N2+
Molecular Weight347.61 g/mol
Exact Mass347.34
IUPAC Name[7-(1-aminoethyl)-2,8,10-trimethyl-5-(3-methylbutyl)undec-10-enylidene]-ethenylideneazanium
SMILESC=C=[N+]=CC(C)CCC(CCC(C)C)CC(C(C)N)C(C)CC(=C)C
InChIInChI=1S/C23H43N2/c1-9-25-16-19(6)11-13-22(12-10-17(2)3)15-23(21(8)24)20(7)14-18(4)5/h16-17,19-23H,1,4,10-15,24H2,2-3,5-8H3/q+1
InChIKeySGXQWZBQCRHJJI-UHFFFAOYSA-N
XLogP5.40
TPSA40.12 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.61
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(1-aminoethyl)-2,8,10-trimethyl-5-(3-methylbutyl)undec-10-enylidene]-ethenylideneazanium?
The IUPAC name of [7-(1-aminoethyl)-2,8,10-trimethyl-5-(3-methylbutyl)undec-10-enylidene]-ethenylideneazanium (CID 123466464) is [7-(1-aminoethyl)-2,8,10-trimethyl-5-(3-methylbutyl)undec-10-enylidene]-ethenylideneazanium.
What is the SMILES notation for [7-(1-aminoethyl)-2,8,10-trimethyl-5-(3-methylbutyl)undec-10-enylidene]-ethenylideneazanium?
The canonical SMILES for [7-(1-aminoethyl)-2,8,10-trimethyl-5-(3-methylbutyl)undec-10-enylidene]-ethenylideneazanium is C=C=[N+]=CC(C)CCC(CCC(C)C)CC(C(C)N)C(C)CC(=C)C.
What is the InChIKey of [7-(1-aminoethyl)-2,8,10-trimethyl-5-(3-methylbutyl)undec-10-enylidene]-ethenylideneazanium?
The InChIKey is SGXQWZBQCRHJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N2/c1-9-25-16-19(6)11-13-22(12-10-17(2)3)15-23(21(8)24)20(7)14-18(4)5/h16-17,19-23H,1,4,10-15,24H2,2-3,5-8H3/q+1.
What are the key properties of [7-(1-aminoethyl)-2,8,10-trimethyl-5-(3-methylbutyl)undec-10-enylidene]-ethenylideneazanium?
[7-(1-aminoethyl)-2,8,10-trimethyl-5-(3-methylbutyl)undec-10-enylidene]-ethenylideneazanium has a molecular weight of 347.61 g/mol, XLogP of 5.40, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1-aminoethyl)-2,8,10-trimethyl-5-(3-methylbutyl)undec-10-enylidene]-ethenylideneazanium is sourced from PubChem (CID 123466464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).