5-undec-10-enyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

C43H76N8 — CID 173214279

IUPAC5-undec-10-enyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESC=CCCCCCCCCCC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41
InChIInChI=1S/C43H76N8/c1-2-3-4-5-6-7-8-9-10-18-27-19-17-26-34-35(27)43-50-41-33-25-16-15-24-32(33)39(48-41)46-37-29-21-12-11-20-28(29)36(44-37)45-38-30-22-13-14-23-31(30)40(47-38)49-42(34)51-43/h2,27-51H,1,3-26H2
InChIKeyGYEPNYXIGUNHGT-UHFFFAOYSA-N
MW705.14 g/mol
LogP6.53
Rot. Bonds10

About 5-undec-10-enyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

5-undec-10-enyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (PubChem CID 173214279) has the molecular formula C43H76N8 and a molecular weight of 705.14 g/mol. Its IUPAC name is 5-undec-10-enyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.

Molecular Properties

Compound Name5-undec-10-enyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
PubChem CID173214279
Molecular FormulaC43H76N8
Molecular Weight705.14 g/mol
Exact Mass704.62
IUPAC Name5-undec-10-enyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESC=CCCCCCCCCCC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41
InChIInChI=1S/C43H76N8/c1-2-3-4-5-6-7-8-9-10-18-27-19-17-26-34-35(27)43-50-41-33-25-16-15-24-32(33)39(48-41)46-37-29-21-12-11-20-28(29)36(44-37)45-38-30-22-13-14-23-31(30)40(47-38)49-42(34)51-43/h2,27-51H,1,3-26H2
InChIKeyGYEPNYXIGUNHGT-UHFFFAOYSA-N
XLogP6.53
TPSA96.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.14
LogP ≤ 56.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-undec-10-enyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane with MolForge

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Related Compounds

5,8,14,17,23,26,32,35-octakis(oct-7-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 91154781
5-hexyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173214391
(2-hept-6-enylcyclohexyl)methanamine
CID 107010667
5-(chloromethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173406818
5,14,23,35-tetraethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 174027125
2-hept-6-enylcyclohexane-1-carboxylic acid
CID 107010655
2-hept-6-enylcycloheptane-1-carboxylic acid
CID 107010657
hex-5-enylcyclopentane
CID 20565123
1-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl)-1-prop-2-enylurea
CID 173271603
(2-pent-4-enylcyclohexyl)methanamine
CID 81010677
2-pent-4-enylcyclohexan-1-ol
CID 59087603
2-hept-6-enylpiperidine
CID 107010178

Frequently Asked Questions

What is the IUPAC name of 5-undec-10-enyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The IUPAC name of 5-undec-10-enyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (CID 173214279) is 5-undec-10-enyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.
What is the SMILES notation for 5-undec-10-enyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The canonical SMILES for 5-undec-10-enyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is C=CCCCCCCCCCC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.
What is the InChIKey of 5-undec-10-enyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The InChIKey is GYEPNYXIGUNHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H76N8/c1-2-3-4-5-6-7-8-9-10-18-27-19-17-26-34-35(27)43-50-41-33-25-16-15-24-32(33)39(48-41)46-37-29-21-12-11-20-28(29)36(44-37)45-38-30-22-13-14-23-31(30)40(47-38)49-42(34)51-43/h2,27-51H,1,3-26H2.
What are the key properties of 5-undec-10-enyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
5-undec-10-enyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane has a molecular weight of 705.14 g/mol, XLogP of 6.53, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-undec-10-enyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is sourced from PubChem (CID 173214279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).