5-ethenyl-1-hexyl-2,3,3-trimethyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrrol-1-ium

C23H36N+ — CID 171840854

IUPAC5-ethenyl-1-hexyl-2,3,3-trimethyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrrol-1-ium
SMILESC=C/C=C\C(=C(C)C)C1=C(C=C)[N+](CCCCCC)=C(C)C1(C)C
InChIInChI=1S/C23H36N/c1-9-12-14-15-17-24-19(6)23(7,8)22(21(24)11-3)20(18(4)5)16-13-10-2/h10-11,13,16H,2-3,9,12,14-15,17H2,1,4-8H3/q+1/b16-13-
InChIKeyCSNVJLJFHUDYTQ-SSZFMOIBSA-N
MW326.55 g/mol
LogP6.60
Rot. Bonds9

About 5-ethenyl-1-hexyl-2,3,3-trimethyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrrol-1-ium

5-ethenyl-1-hexyl-2,3,3-trimethyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrrol-1-ium (PubChem CID 171840854) has the molecular formula C23H36N+ and a molecular weight of 326.55 g/mol. Its IUPAC name is 5-ethenyl-1-hexyl-2,3,3-trimethyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrrol-1-ium.

Molecular Properties

Compound Name5-ethenyl-1-hexyl-2,3,3-trimethyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrrol-1-ium
PubChem CID171840854
Molecular FormulaC23H36N+
Molecular Weight326.55 g/mol
Exact Mass326.28
IUPAC Name5-ethenyl-1-hexyl-2,3,3-trimethyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrrol-1-ium
SMILESC=C/C=C\C(=C(C)C)C1=C(C=C)[N+](CCCCCC)=C(C)C1(C)C
InChIInChI=1S/C23H36N/c1-9-12-14-15-17-24-19(6)23(7,8)22(21(24)11-3)20(18(4)5)16-13-10-2/h10-11,13,16H,2-3,9,12,14-15,17H2,1,4-8H3/q+1/b16-13-
InChIKeyCSNVJLJFHUDYTQ-SSZFMOIBSA-N
XLogP6.60
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.55
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 91603119
(4Z,5E)-2-ethyl-3,3-dimethyl-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-5-prop-2-enylidenepyrrole
CID 130220120
N,2-dimethyl-N-[[4-[(2Z)-1,5,8-trimethyl-5-[(1Z)-3-methylidenepenta-1,4-dienyl]cyclooct-2-en-1-yl]-3,4-dihydro-2H-pyrrol-5-yl]methyl]prop-2-en-1-amine
CID 134270331
ethane;1,5,5-trimethyl-6-[(Z)-prop-1-enyl]-7-propyl-3,4-dihydro-2H-azepine
CID 141809890
1,5,5-trimethyl-6-[(1Z,3E)-penta-1,3-dienyl]-7-[(Z)-prop-1-enyl]-3,4-dihydro-2H-azepine
CID 141809897
8-[(Z)-but-1-enyl]-6,7-dimethyl-6-azaspiro[3.4]oct-7-ene;ethane
CID 143140853
(2Z)-2-[(Z)-but-2-enylidene]-1,1-dimethyl-3-methylidene-5,6,7,8-tetrahydroindolizin-4-ium
CID 145552026
(5E)-1-[3-(cyclooctatetraenyl)propyl]-5-ethylidene-2,3,3-trimethyl-4-methylidenepyrrol-1-ium;methane
CID 145614242
N,2-dimethyl-N-[[4-[(3Z,7Z,10Z)-2,6,9-trimethyl-9-propan-2-yl-6-propyltrideca-3,7,10-trien-2-yl]-3,4-dihydro-2H-pyrrol-5-yl]methyl]prop-2-en-1-amine
CID 155070672
sodium;1-hexyl-2,3,3-trimethyl-5H-indol-1-ium-5-ide;sulfur trioxide
CID 158329027
1,1,2-Trimethyl-3-propan-2-yl-3a,4-dihydrobenzo[e]indol-3-ium
CID 164040411
3-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-5-[(5Z)-octa-2,3,5-trienyl]-3-propyl-2,4-dihydropyrrole
CID 170210109

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-1-hexyl-2,3,3-trimethyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrrol-1-ium?
The IUPAC name of 5-ethenyl-1-hexyl-2,3,3-trimethyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrrol-1-ium (CID 171840854) is 5-ethenyl-1-hexyl-2,3,3-trimethyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrrol-1-ium.
What is the SMILES notation for 5-ethenyl-1-hexyl-2,3,3-trimethyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrrol-1-ium?
The canonical SMILES for 5-ethenyl-1-hexyl-2,3,3-trimethyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrrol-1-ium is C=C/C=C\C(=C(C)C)C1=C(C=C)[N+](CCCCCC)=C(C)C1(C)C.
What is the InChIKey of 5-ethenyl-1-hexyl-2,3,3-trimethyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrrol-1-ium?
The InChIKey is CSNVJLJFHUDYTQ-SSZFMOIBSA-N. The full InChI is InChI=1S/C23H36N/c1-9-12-14-15-17-24-19(6)23(7,8)22(21(24)11-3)20(18(4)5)16-13-10-2/h10-11,13,16H,2-3,9,12,14-15,17H2,1,4-8H3/q+1/b16-13-.
What are the key properties of 5-ethenyl-1-hexyl-2,3,3-trimethyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrrol-1-ium?
5-ethenyl-1-hexyl-2,3,3-trimethyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrrol-1-ium has a molecular weight of 326.55 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-1-hexyl-2,3,3-trimethyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrrol-1-ium is sourced from PubChem (CID 171840854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).