(Z)-but-2-ene;5-[(2E,4E)-3-methyl-6-(4-propyl-1,4,8-triazacyclotetradec-8-yl)hexa-2,4-dienyl]-1,5,8,12-tetrazabicyclo[10.2.2]hexadecane

C37H73N7 — CID 143152127

IUPAC(Z)-but-2-ene;5-[(2E,4E)-3-methyl-6-(4-propyl-1,4,8-triazacyclotetradec-8-yl)hexa-2,4-dienyl]-1,5,8,12-tetrazabicyclo[10.2.2]hexadecane
SMILESC/C=C\C.CCCN1CCCN(C/C=C/C(C)=C/CN2CCCN3CCN(CCCNCC2)CC3)CCCCCCNCC1
InChIInChI=1S/C33H65N7.C4H8/c1-3-18-36-22-10-23-37(19-7-5-4-6-14-34-16-27-36)20-8-12-33(2)13-26-38-24-11-25-40-31-29-39(30-32-40)21-9-15-35-17-28-38;1-3-4-2/h8,12-13,34-35H,3-7,9-11,14-32H2,1-2H3;3-4H,1-2H3/b12-8+,33-13+;4-3-
InChIKeyGQPOKHWAXRBNKP-FDHVFANMSA-N
MW616.04 g/mol
LogP4.94
Rot. Bonds7

About (Z)-but-2-ene;5-[(2E,4E)-3-methyl-6-(4-propyl-1,4,8-triazacyclotetradec-8-yl)hexa-2,4-dienyl]-1,5,8,12-tetrazabicyclo[10.2.2]hexadecane

(Z)-but-2-ene;5-[(2E,4E)-3-methyl-6-(4-propyl-1,4,8-triazacyclotetradec-8-yl)hexa-2,4-dienyl]-1,5,8,12-tetrazabicyclo[10.2.2]hexadecane (PubChem CID 143152127) has the molecular formula C37H73N7 and a molecular weight of 616.04 g/mol. Its IUPAC name is (Z)-but-2-ene;5-[(2E,4E)-3-methyl-6-(4-propyl-1,4,8-triazacyclotetradec-8-yl)hexa-2,4-dienyl]-1,5,8,12-tetrazabicyclo[10.2.2]hexadecane.

Molecular Properties

Compound Name(Z)-but-2-ene;5-[(2E,4E)-3-methyl-6-(4-propyl-1,4,8-triazacyclotetradec-8-yl)hexa-2,4-dienyl]-1,5,8,12-tetrazabicyclo[10.2.2]hexadecane
PubChem CID143152127
Molecular FormulaC37H73N7
Molecular Weight616.04 g/mol
Exact Mass615.59
IUPAC Name(Z)-but-2-ene;5-[(2E,4E)-3-methyl-6-(4-propyl-1,4,8-triazacyclotetradec-8-yl)hexa-2,4-dienyl]-1,5,8,12-tetrazabicyclo[10.2.2]hexadecane
SMILESC/C=C\C.CCCN1CCCN(C/C=C/C(C)=C/CN2CCCN3CCN(CCCNCC2)CC3)CCCCCCNCC1
InChIInChI=1S/C33H65N7.C4H8/c1-3-18-36-22-10-23-37(19-7-5-4-6-14-34-16-27-36)20-8-12-33(2)13-26-38-24-11-25-40-31-29-39(30-32-40)21-9-15-35-17-28-38;1-3-4-2/h8,12-13,34-35H,3-7,9-11,14-32H2,1-2H3;3-4H,1-2H3/b12-8+,33-13+;4-3-
InChIKeyGQPOKHWAXRBNKP-FDHVFANMSA-N
XLogP4.94
TPSA40.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.04
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-but-2-ene;5-[(2E,4E)-3-methyl-6-(4-propyl-1,4,8-triazacyclotetradec-8-yl)hexa-2,4-dienyl]-1,5,8,12-tetrazabicyclo[10.2.2]hexadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;5-[(2E,4E)-3-methyl-6-(4-propyl-1,4,8-triazacyclotetradec-8-yl)hexa-2,4-dienyl]-1,5,8,12-tetrazabicyclo[10.2.2]hexadecane?
The IUPAC name of (Z)-but-2-ene;5-[(2E,4E)-3-methyl-6-(4-propyl-1,4,8-triazacyclotetradec-8-yl)hexa-2,4-dienyl]-1,5,8,12-tetrazabicyclo[10.2.2]hexadecane (CID 143152127) is (Z)-but-2-ene;5-[(2E,4E)-3-methyl-6-(4-propyl-1,4,8-triazacyclotetradec-8-yl)hexa-2,4-dienyl]-1,5,8,12-tetrazabicyclo[10.2.2]hexadecane.
What is the SMILES notation for (Z)-but-2-ene;5-[(2E,4E)-3-methyl-6-(4-propyl-1,4,8-triazacyclotetradec-8-yl)hexa-2,4-dienyl]-1,5,8,12-tetrazabicyclo[10.2.2]hexadecane?
The canonical SMILES for (Z)-but-2-ene;5-[(2E,4E)-3-methyl-6-(4-propyl-1,4,8-triazacyclotetradec-8-yl)hexa-2,4-dienyl]-1,5,8,12-tetrazabicyclo[10.2.2]hexadecane is C/C=C\C.CCCN1CCCN(C/C=C/C(C)=C/CN2CCCN3CCN(CCCNCC2)CC3)CCCCCCNCC1.
What is the InChIKey of (Z)-but-2-ene;5-[(2E,4E)-3-methyl-6-(4-propyl-1,4,8-triazacyclotetradec-8-yl)hexa-2,4-dienyl]-1,5,8,12-tetrazabicyclo[10.2.2]hexadecane?
The InChIKey is GQPOKHWAXRBNKP-FDHVFANMSA-N. The full InChI is InChI=1S/C33H65N7.C4H8/c1-3-18-36-22-10-23-37(19-7-5-4-6-14-34-16-27-36)20-8-12-33(2)13-26-38-24-11-25-40-31-29-39(30-32-40)21-9-15-35-17-28-38;1-3-4-2/h8,12-13,34-35H,3-7,9-11,14-32H2,1-2H3;3-4H,1-2H3/b12-8+,33-13+;4-3-.
What are the key properties of (Z)-but-2-ene;5-[(2E,4E)-3-methyl-6-(4-propyl-1,4,8-triazacyclotetradec-8-yl)hexa-2,4-dienyl]-1,5,8,12-tetrazabicyclo[10.2.2]hexadecane?
(Z)-but-2-ene;5-[(2E,4E)-3-methyl-6-(4-propyl-1,4,8-triazacyclotetradec-8-yl)hexa-2,4-dienyl]-1,5,8,12-tetrazabicyclo[10.2.2]hexadecane has a molecular weight of 616.04 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-ene;5-[(2E,4E)-3-methyl-6-(4-propyl-1,4,8-triazacyclotetradec-8-yl)hexa-2,4-dienyl]-1,5,8,12-tetrazabicyclo[10.2.2]hexadecane is sourced from PubChem (CID 143152127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).