5-[(2E,4E)-2-methyl-5-(1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-ylmethyl)hepta-2,4,6-trienyl]-1,5,8,12-tetrazabicyclo[10.2.2]hexadecane

C31H58N8 — CID 143152119

IUPAC5-[(2E,4E)-2-methyl-5-(1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-ylmethyl)hepta-2,4,6-trienyl]-1,5,8,12-tetrazabicyclo[10.2.2]hexadecane
SMILESC=C/C(=C\C=C(/C)CN1CCCN2CCN(CCCNCC1)CC2)CN1CCNCCN2CCN(CC2)CC1
InChIInChI=1S/C31H58N8/c1-3-31(29-39-17-11-33-9-15-36-22-24-37(25-23-36)26-27-39)7-6-30(2)28-38-14-5-13-35-20-18-34(19-21-35)12-4-8-32-10-16-38/h3,6-7,32-33H,1,4-5,8-29H2,2H3/b30-6+,31-7+
InChIKeyCOUYZUDKRVVOEB-HBVASZCPSA-N
MW542.86 g/mol
LogP0.87
Rot. Bonds6

About 5-[(2E,4E)-2-methyl-5-(1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-ylmethyl)hepta-2,4,6-trienyl]-1,5,8,12-tetrazabicyclo[10.2.2]hexadecane

5-[(2E,4E)-2-methyl-5-(1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-ylmethyl)hepta-2,4,6-trienyl]-1,5,8,12-tetrazabicyclo[10.2.2]hexadecane (PubChem CID 143152119) has the molecular formula C31H58N8 and a molecular weight of 542.86 g/mol. Its IUPAC name is 5-[(2E,4E)-2-methyl-5-(1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-ylmethyl)hepta-2,4,6-trienyl]-1,5,8,12-tetrazabicyclo[10.2.2]hexadecane.

Molecular Properties

Compound Name5-[(2E,4E)-2-methyl-5-(1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-ylmethyl)hepta-2,4,6-trienyl]-1,5,8,12-tetrazabicyclo[10.2.2]hexadecane
PubChem CID143152119
Molecular FormulaC31H58N8
Molecular Weight542.86 g/mol
Exact Mass542.48
IUPAC Name5-[(2E,4E)-2-methyl-5-(1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-ylmethyl)hepta-2,4,6-trienyl]-1,5,8,12-tetrazabicyclo[10.2.2]hexadecane
SMILESC=C/C(=C\C=C(/C)CN1CCCN2CCN(CCCNCC1)CC2)CN1CCNCCN2CCN(CC2)CC1
InChIInChI=1S/C31H58N8/c1-3-31(29-39-17-11-33-9-15-36-22-24-37(25-23-36)26-27-39)7-6-30(2)28-38-14-5-13-35-20-18-34(19-21-35)12-4-8-32-10-16-38/h3,6-7,32-33H,1,4-5,8-29H2,2H3/b30-6+,31-7+
InChIKeyCOUYZUDKRVVOEB-HBVASZCPSA-N
XLogP0.87
TPSA43.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.86
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[(2E,4E)-2-methyl-5-(1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-ylmethyl)hepta-2,4,6-trienyl]-1,5,8,12-tetrazabicyclo[10.2.2]hexadecane with MolForge

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Related Compounds

2-(1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetaldehyde
CID 165084885
2-[4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 11036131
1-[(2E,3Z)-2-ethylidene-5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)hexa-3,5-dienyl]-1,4,8,11-tetrazacyclotetradecane
CID 138462145
manganese(2+);1,4,8,11-tetrazabicyclo[6.6.2]hexadecane
CID 159257789
1,4,7,10-tetrazabicyclo[5.5.3]pentadecane
CID 15800439
2-[7-(carboxymethyl)-4-(2-oxopropyl)-10-propan-2-yl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[8-(carboxymethyl)-11-(2-oxopropyl)-4-propan-2-yl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid;methane;4-propan-2-yl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;1-propan-2-yl-1,4,7,10-tetrazacyclododecane;1-propan-2-yl-1,4,8,11-tetrazacyclotetradecane;1-propan-2-yl-1,5,9-triazacyclododecane;1-propan-2-yl-1,4,7-triazonane
CID 161170230
1-(2-ethenylpenta-2,4-dienyl)-4-methylpiperazine
CID 123499743
1-[(3E)-3-methylocta-3,7-dienyl]-1,4-diazepane
CID 129253878
ethane;1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]piperidine
CID 166529175
ethyl 2-[4,8-bis(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
CID 59227643
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 143227014
1-(1,4-diazepan-1-yl)hept-6-en-2-one
CID 116565572

Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4E)-2-methyl-5-(1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-ylmethyl)hepta-2,4,6-trienyl]-1,5,8,12-tetrazabicyclo[10.2.2]hexadecane?
The IUPAC name of 5-[(2E,4E)-2-methyl-5-(1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-ylmethyl)hepta-2,4,6-trienyl]-1,5,8,12-tetrazabicyclo[10.2.2]hexadecane (CID 143152119) is 5-[(2E,4E)-2-methyl-5-(1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-ylmethyl)hepta-2,4,6-trienyl]-1,5,8,12-tetrazabicyclo[10.2.2]hexadecane.
What is the SMILES notation for 5-[(2E,4E)-2-methyl-5-(1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-ylmethyl)hepta-2,4,6-trienyl]-1,5,8,12-tetrazabicyclo[10.2.2]hexadecane?
The canonical SMILES for 5-[(2E,4E)-2-methyl-5-(1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-ylmethyl)hepta-2,4,6-trienyl]-1,5,8,12-tetrazabicyclo[10.2.2]hexadecane is C=C/C(=C\C=C(/C)CN1CCCN2CCN(CCCNCC1)CC2)CN1CCNCCN2CCN(CC2)CC1.
What is the InChIKey of 5-[(2E,4E)-2-methyl-5-(1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-ylmethyl)hepta-2,4,6-trienyl]-1,5,8,12-tetrazabicyclo[10.2.2]hexadecane?
The InChIKey is COUYZUDKRVVOEB-HBVASZCPSA-N. The full InChI is InChI=1S/C31H58N8/c1-3-31(29-39-17-11-33-9-15-36-22-24-37(25-23-36)26-27-39)7-6-30(2)28-38-14-5-13-35-20-18-34(19-21-35)12-4-8-32-10-16-38/h3,6-7,32-33H,1,4-5,8-29H2,2H3/b30-6+,31-7+.
What are the key properties of 5-[(2E,4E)-2-methyl-5-(1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-ylmethyl)hepta-2,4,6-trienyl]-1,5,8,12-tetrazabicyclo[10.2.2]hexadecane?
5-[(2E,4E)-2-methyl-5-(1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-ylmethyl)hepta-2,4,6-trienyl]-1,5,8,12-tetrazabicyclo[10.2.2]hexadecane has a molecular weight of 542.86 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4E)-2-methyl-5-(1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-ylmethyl)hepta-2,4,6-trienyl]-1,5,8,12-tetrazabicyclo[10.2.2]hexadecane is sourced from PubChem (CID 143152119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).