1-[(2E,3Z)-2-ethylidene-5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)hexa-3,5-dienyl]-1,4,8,11-tetrazacyclotetradecane

C29H58N8 — CID 138462145

IUPAC1-[(2E,3Z)-2-ethylidene-5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)hexa-3,5-dienyl]-1,4,8,11-tetrazacyclotetradecane
SMILESC=C(/C=C\C(=C/C)CN1CCCNCCNCCCNCC1)CN1CCCNCCNCCCNCC1
InChIInChI=1S/C29H58N8/c1-3-29(27-37-23-7-15-33-19-17-31-11-5-13-35-21-25-37)9-8-28(2)26-36-22-6-14-32-18-16-30-10-4-12-34-20-24-36/h3,8-9,30-35H,2,4-7,10-27H2,1H3/b9-8-,29-3+
InChIKeyXSICGZRKTKSTHR-VBAKEHBLSA-N
MW518.84 g/mol
LogP0.77
Rot. Bonds6

About 1-[(2E,3Z)-2-ethylidene-5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)hexa-3,5-dienyl]-1,4,8,11-tetrazacyclotetradecane

1-[(2E,3Z)-2-ethylidene-5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)hexa-3,5-dienyl]-1,4,8,11-tetrazacyclotetradecane (PubChem CID 138462145) has the molecular formula C29H58N8 and a molecular weight of 518.84 g/mol. Its IUPAC name is 1-[(2E,3Z)-2-ethylidene-5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)hexa-3,5-dienyl]-1,4,8,11-tetrazacyclotetradecane.

Molecular Properties

Compound Name1-[(2E,3Z)-2-ethylidene-5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)hexa-3,5-dienyl]-1,4,8,11-tetrazacyclotetradecane
PubChem CID138462145
Molecular FormulaC29H58N8
Molecular Weight518.84 g/mol
Exact Mass518.48
IUPAC Name1-[(2E,3Z)-2-ethylidene-5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)hexa-3,5-dienyl]-1,4,8,11-tetrazacyclotetradecane
SMILESC=C(/C=C\C(=C/C)CN1CCCNCCNCCCNCC1)CN1CCCNCCNCCCNCC1
InChIInChI=1S/C29H58N8/c1-3-29(27-37-23-7-15-33-19-17-31-11-5-13-35-21-25-37)9-8-28(2)26-36-22-6-14-32-18-16-30-10-4-12-34-20-24-36/h3,8-9,30-35H,2,4-7,10-27H2,1H3/b9-8-,29-3+
InChIKeyXSICGZRKTKSTHR-VBAKEHBLSA-N
XLogP0.77
TPSA78.66 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.84
LogP ≤ 50.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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2-[4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,3Z)-2-ethylidene-5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)hexa-3,5-dienyl]-1,4,8,11-tetrazacyclotetradecane?
The IUPAC name of 1-[(2E,3Z)-2-ethylidene-5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)hexa-3,5-dienyl]-1,4,8,11-tetrazacyclotetradecane (CID 138462145) is 1-[(2E,3Z)-2-ethylidene-5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)hexa-3,5-dienyl]-1,4,8,11-tetrazacyclotetradecane.
What is the SMILES notation for 1-[(2E,3Z)-2-ethylidene-5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)hexa-3,5-dienyl]-1,4,8,11-tetrazacyclotetradecane?
The canonical SMILES for 1-[(2E,3Z)-2-ethylidene-5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)hexa-3,5-dienyl]-1,4,8,11-tetrazacyclotetradecane is C=C(/C=C\C(=C/C)CN1CCCNCCNCCCNCC1)CN1CCCNCCNCCCNCC1.
What is the InChIKey of 1-[(2E,3Z)-2-ethylidene-5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)hexa-3,5-dienyl]-1,4,8,11-tetrazacyclotetradecane?
The InChIKey is XSICGZRKTKSTHR-VBAKEHBLSA-N. The full InChI is InChI=1S/C29H58N8/c1-3-29(27-37-23-7-15-33-19-17-31-11-5-13-35-21-25-37)9-8-28(2)26-36-22-6-14-32-18-16-30-10-4-12-34-20-24-36/h3,8-9,30-35H,2,4-7,10-27H2,1H3/b9-8-,29-3+.
What are the key properties of 1-[(2E,3Z)-2-ethylidene-5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)hexa-3,5-dienyl]-1,4,8,11-tetrazacyclotetradecane?
1-[(2E,3Z)-2-ethylidene-5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)hexa-3,5-dienyl]-1,4,8,11-tetrazacyclotetradecane has a molecular weight of 518.84 g/mol, XLogP of 0.77, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,3Z)-2-ethylidene-5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)hexa-3,5-dienyl]-1,4,8,11-tetrazacyclotetradecane is sourced from PubChem (CID 138462145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).