1,3-diethylazet-1-ium;ethane;(5S)-16-ethyl-2,5-dimethyl-15-pent-1-en-2-yl-5-propyltetracyclo[9.7.0.02,8.012,16]octadec-8-ene

C39H68N+ — CID 155751407

IUPAC1,3-diethylazet-1-ium;ethane;(5S)-16-ethyl-2,5-dimethyl-15-pent-1-en-2-yl-5-propyltetracyclo[9.7.0.02,8.012,16]octadec-8-ene
SMILESC=C(CCC)C1CCC2C3CC=C4CC[C@](C)(CCC)CCC4(C)C3CCC12CC.CC.CCC1=C[N+](CC)=C1
InChIInChI=1S/C30H50.C7H12N.C2H6/c1-7-10-22(4)25-13-14-27-24-12-11-23-15-18-28(5,17-8-2)20-21-29(23,6)26(24)16-19-30(25,27)9-3;1-3-7-5-8(4-2)6-7;1-2/h11,24-27H,4,7-10,12-21H2,1-3,5-6H3;5-6H,3-4H2,1-2H3;1-2H3/q;+1;/t24?,25?,26?,27?,28-,29?,30?;;/m0../s1
InChIKeyIGTKVBRYSTVRCP-ICIIHXJZSA-N
MW550.98 g/mol
LogP11.93
Rot. Bonds8

About 1,3-diethylazet-1-ium;ethane;(5S)-16-ethyl-2,5-dimethyl-15-pent-1-en-2-yl-5-propyltetracyclo[9.7.0.02,8.012,16]octadec-8-ene

1,3-diethylazet-1-ium;ethane;(5S)-16-ethyl-2,5-dimethyl-15-pent-1-en-2-yl-5-propyltetracyclo[9.7.0.02,8.012,16]octadec-8-ene (PubChem CID 155751407) has the molecular formula C39H68N+ and a molecular weight of 550.98 g/mol. Its IUPAC name is 1,3-diethylazet-1-ium;ethane;(5S)-16-ethyl-2,5-dimethyl-15-pent-1-en-2-yl-5-propyltetracyclo[9.7.0.02,8.012,16]octadec-8-ene.

Molecular Properties

Compound Name1,3-diethylazet-1-ium;ethane;(5S)-16-ethyl-2,5-dimethyl-15-pent-1-en-2-yl-5-propyltetracyclo[9.7.0.02,8.012,16]octadec-8-ene
PubChem CID155751407
Molecular FormulaC39H68N+
Molecular Weight550.98 g/mol
Exact Mass550.53
IUPAC Name1,3-diethylazet-1-ium;ethane;(5S)-16-ethyl-2,5-dimethyl-15-pent-1-en-2-yl-5-propyltetracyclo[9.7.0.02,8.012,16]octadec-8-ene
SMILESC=C(CCC)C1CCC2C3CC=C4CC[C@](C)(CCC)CCC4(C)C3CCC12CC.CC.CCC1=C[N+](CC)=C1
InChIInChI=1S/C30H50.C7H12N.C2H6/c1-7-10-22(4)25-13-14-27-24-12-11-23-15-18-28(5,17-8-2)20-21-29(23,6)26(24)16-19-30(25,27)9-3;1-3-7-5-8(4-2)6-7;1-2/h11,24-27H,4,7-10,12-21H2,1-3,5-6H3;5-6H,3-4H2,1-2H3;1-2H3/q;+1;/t24?,25?,26?,27?,28-,29?,30?;;/m0../s1
InChIKeyIGTKVBRYSTVRCP-ICIIHXJZSA-N
XLogP11.93
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.98
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,3-diethylazet-1-ium;ethane;(5S)-16-ethyl-2,5-dimethyl-15-pent-1-en-2-yl-5-propyltetracyclo[9.7.0.02,8.012,16]octadec-8-ene with MolForge

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Related Compounds

N-ethyl-2-propan-2-ylidene-4-(6,8,16-trimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1,3-dienyl)hexa-3,5-dien-1-imine
CID 90908706
ethane;16-ethyl-2,5,5-trimethyl-15-(4-methylpent-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadec-8-ene;(E)-2-(methyliminomethyl)but-2-enenitrile
CID 155751164

Frequently Asked Questions

What is the IUPAC name of 1,3-diethylazet-1-ium;ethane;(5S)-16-ethyl-2,5-dimethyl-15-pent-1-en-2-yl-5-propyltetracyclo[9.7.0.02,8.012,16]octadec-8-ene?
The IUPAC name of 1,3-diethylazet-1-ium;ethane;(5S)-16-ethyl-2,5-dimethyl-15-pent-1-en-2-yl-5-propyltetracyclo[9.7.0.02,8.012,16]octadec-8-ene (CID 155751407) is 1,3-diethylazet-1-ium;ethane;(5S)-16-ethyl-2,5-dimethyl-15-pent-1-en-2-yl-5-propyltetracyclo[9.7.0.02,8.012,16]octadec-8-ene.
What is the SMILES notation for 1,3-diethylazet-1-ium;ethane;(5S)-16-ethyl-2,5-dimethyl-15-pent-1-en-2-yl-5-propyltetracyclo[9.7.0.02,8.012,16]octadec-8-ene?
The canonical SMILES for 1,3-diethylazet-1-ium;ethane;(5S)-16-ethyl-2,5-dimethyl-15-pent-1-en-2-yl-5-propyltetracyclo[9.7.0.02,8.012,16]octadec-8-ene is C=C(CCC)C1CCC2C3CC=C4CC[C@](C)(CCC)CCC4(C)C3CCC12CC.CC.CCC1=C[N+](CC)=C1.
What is the InChIKey of 1,3-diethylazet-1-ium;ethane;(5S)-16-ethyl-2,5-dimethyl-15-pent-1-en-2-yl-5-propyltetracyclo[9.7.0.02,8.012,16]octadec-8-ene?
The InChIKey is IGTKVBRYSTVRCP-ICIIHXJZSA-N. The full InChI is InChI=1S/C30H50.C7H12N.C2H6/c1-7-10-22(4)25-13-14-27-24-12-11-23-15-18-28(5,17-8-2)20-21-29(23,6)26(24)16-19-30(25,27)9-3;1-3-7-5-8(4-2)6-7;1-2/h11,24-27H,4,7-10,12-21H2,1-3,5-6H3;5-6H,3-4H2,1-2H3;1-2H3/q;+1;/t24?,25?,26?,27?,28-,29?,30?;;/m0../s1.
What are the key properties of 1,3-diethylazet-1-ium;ethane;(5S)-16-ethyl-2,5-dimethyl-15-pent-1-en-2-yl-5-propyltetracyclo[9.7.0.02,8.012,16]octadec-8-ene?
1,3-diethylazet-1-ium;ethane;(5S)-16-ethyl-2,5-dimethyl-15-pent-1-en-2-yl-5-propyltetracyclo[9.7.0.02,8.012,16]octadec-8-ene has a molecular weight of 550.98 g/mol, XLogP of 11.93, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethylazet-1-ium;ethane;(5S)-16-ethyl-2,5-dimethyl-15-pent-1-en-2-yl-5-propyltetracyclo[9.7.0.02,8.012,16]octadec-8-ene is sourced from PubChem (CID 155751407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).