[2-(4,4-dimethylpentylidene)-5-methyl-1-propan-2-yl-1-propylpyrrol-1-ium-3-ylidene]-ethenyl-propylazanium

C23H42N2+2 — CID 123264729

IUPAC[2-(4,4-dimethylpentylidene)-5-methyl-1-propan-2-yl-1-propylpyrrol-1-ium-3-ylidene]-ethenyl-propylazanium
SMILESC=C/[N+](CCC)=C1/C=C(C)[N+](CCC)(C(C)C)C1=CCCC(C)(C)C
InChIInChI=1S/C23H42N2/c1-10-16-24(12-3)21-18-20(6)25(17-11-2,19(4)5)22(21)14-13-15-23(7,8)9/h12,14,18-19H,3,10-11,13,15-17H2,1-2,4-9H3/q+2/b22-14?,24-21+
InChIKeyJHZXKQJKJAFNGE-WOHLRVEQSA-N
MW346.60 g/mol
LogP6.26
Rot. Bonds8

About [2-(4,4-dimethylpentylidene)-5-methyl-1-propan-2-yl-1-propylpyrrol-1-ium-3-ylidene]-ethenyl-propylazanium

[2-(4,4-dimethylpentylidene)-5-methyl-1-propan-2-yl-1-propylpyrrol-1-ium-3-ylidene]-ethenyl-propylazanium (PubChem CID 123264729) has the molecular formula C23H42N2+2 and a molecular weight of 346.60 g/mol. Its IUPAC name is [2-(4,4-dimethylpentylidene)-5-methyl-1-propan-2-yl-1-propylpyrrol-1-ium-3-ylidene]-ethenyl-propylazanium.

Molecular Properties

Compound Name[2-(4,4-dimethylpentylidene)-5-methyl-1-propan-2-yl-1-propylpyrrol-1-ium-3-ylidene]-ethenyl-propylazanium
PubChem CID123264729
Molecular FormulaC23H42N2+2
Molecular Weight346.60 g/mol
Exact Mass346.33
IUPAC Name[2-(4,4-dimethylpentylidene)-5-methyl-1-propan-2-yl-1-propylpyrrol-1-ium-3-ylidene]-ethenyl-propylazanium
SMILESC=C/[N+](CCC)=C1/C=C(C)[N+](CCC)(C(C)C)C1=CCCC(C)(C)C
InChIInChI=1S/C23H42N2/c1-10-16-24(12-3)21-18-20(6)25(17-11-2,19(4)5)22(21)14-13-15-23(7,8)9/h12,14,18-19H,3,10-11,13,15-17H2,1-2,4-9H3/q+2/b22-14?,24-21+
InChIKeyJHZXKQJKJAFNGE-WOHLRVEQSA-N
XLogP6.26
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.60
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-2H-pyrrol-2-yl)prop-1-enyl]pyrrol-1-ium
CID 59873790
1,3,3-Trimethyl-2-[3,4,5-trimethyl-7-(1,3,3-trimethylpyrrol-1-ium-2-yl)hepta-2,4,6-trienylidene]pyrrole
CID 59890758
1,3,3-trimethyl-2-[3,4,5-trimethyl-7-(1,3,3-trimethyl-2H-pyrrol-2-yl)hepta-1,3,5-trienyl]pyrrol-1-ium
CID 59890759
Ethane;methane;1,3,3-trimethyl-2-[5-(1,3,3-trimethylpyrrol-1-ium-2-yl)penta-2,4-dienylidene]pyrrole
CID 160488519
1,3,3-trimethyl-2-[(3Z)-3,4,5-trimethyl-7-(1,3,3-trimethyl-2H-pyrrol-2-yl)hepta-1,3,5-trienyl]pyrrol-1-ium
CID 160921642
1,3,3-trimethyl-2-[(4Z)-3,4,5-trimethyl-7-(1,3,3-trimethylpyrrol-1-ium-2-yl)hepta-2,4,6-trienylidene]pyrrole
CID 161130594
(E)-5,5-dimethyl-4-methylimino-N-[(Z)-prop-1-enyl]-N-prop-1-en-2-ylhex-2-en-2-amine
CID 169920809
[(Z)-2-[(Z)-but-1-enyl]iminohex-3-en-3-yl]-(3,3-dimethylbutan-2-yl)-dimethylazanium
CID 174322622

Frequently Asked Questions

What is the IUPAC name of [2-(4,4-dimethylpentylidene)-5-methyl-1-propan-2-yl-1-propylpyrrol-1-ium-3-ylidene]-ethenyl-propylazanium?
The IUPAC name of [2-(4,4-dimethylpentylidene)-5-methyl-1-propan-2-yl-1-propylpyrrol-1-ium-3-ylidene]-ethenyl-propylazanium (CID 123264729) is [2-(4,4-dimethylpentylidene)-5-methyl-1-propan-2-yl-1-propylpyrrol-1-ium-3-ylidene]-ethenyl-propylazanium.
What is the SMILES notation for [2-(4,4-dimethylpentylidene)-5-methyl-1-propan-2-yl-1-propylpyrrol-1-ium-3-ylidene]-ethenyl-propylazanium?
The canonical SMILES for [2-(4,4-dimethylpentylidene)-5-methyl-1-propan-2-yl-1-propylpyrrol-1-ium-3-ylidene]-ethenyl-propylazanium is C=C/[N+](CCC)=C1/C=C(C)[N+](CCC)(C(C)C)C1=CCCC(C)(C)C.
What is the InChIKey of [2-(4,4-dimethylpentylidene)-5-methyl-1-propan-2-yl-1-propylpyrrol-1-ium-3-ylidene]-ethenyl-propylazanium?
The InChIKey is JHZXKQJKJAFNGE-WOHLRVEQSA-N. The full InChI is InChI=1S/C23H42N2/c1-10-16-24(12-3)21-18-20(6)25(17-11-2,19(4)5)22(21)14-13-15-23(7,8)9/h12,14,18-19H,3,10-11,13,15-17H2,1-2,4-9H3/q+2/b22-14?,24-21+.
What are the key properties of [2-(4,4-dimethylpentylidene)-5-methyl-1-propan-2-yl-1-propylpyrrol-1-ium-3-ylidene]-ethenyl-propylazanium?
[2-(4,4-dimethylpentylidene)-5-methyl-1-propan-2-yl-1-propylpyrrol-1-ium-3-ylidene]-ethenyl-propylazanium has a molecular weight of 346.60 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,4-dimethylpentylidene)-5-methyl-1-propan-2-yl-1-propylpyrrol-1-ium-3-ylidene]-ethenyl-propylazanium is sourced from PubChem (CID 123264729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).