1-[[5-methyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)cyclohexa-1,3-dien-1-yl]methyl]-1,4,8,11-tetrazacyclotetradecane

C29H58N8 — CID 123429221

IUPAC1-[[5-methyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)cyclohexa-1,3-dien-1-yl]methyl]-1,4,8,11-tetrazacyclotetradecane
SMILESCC1CC(CN2CCCNCCNCCCNCC2)=CC=C1CN1CCCNCCNCCCNCC1
InChIInChI=1S/C29H58N8/c1-27-24-28(25-36-20-4-12-32-16-14-30-8-2-10-34-18-22-36)6-7-29(27)26-37-21-5-13-33-17-15-31-9-3-11-35-19-23-37/h6-7,27,30-35H,2-5,8-26H2,1H3
InChIKeyVBFHJENCNVILAR-UHFFFAOYSA-N
MW518.84 g/mol
LogP0.61
Rot. Bonds4

About 1-[[5-methyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)cyclohexa-1,3-dien-1-yl]methyl]-1,4,8,11-tetrazacyclotetradecane

1-[[5-methyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)cyclohexa-1,3-dien-1-yl]methyl]-1,4,8,11-tetrazacyclotetradecane (PubChem CID 123429221) has the molecular formula C29H58N8 and a molecular weight of 518.84 g/mol. Its IUPAC name is 1-[[5-methyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)cyclohexa-1,3-dien-1-yl]methyl]-1,4,8,11-tetrazacyclotetradecane.

Molecular Properties

Compound Name1-[[5-methyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)cyclohexa-1,3-dien-1-yl]methyl]-1,4,8,11-tetrazacyclotetradecane
PubChem CID123429221
Molecular FormulaC29H58N8
Molecular Weight518.84 g/mol
Exact Mass518.48
IUPAC Name1-[[5-methyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)cyclohexa-1,3-dien-1-yl]methyl]-1,4,8,11-tetrazacyclotetradecane
SMILESCC1CC(CN2CCCNCCNCCCNCC2)=CC=C1CN1CCCNCCNCCCNCC1
InChIInChI=1S/C29H58N8/c1-27-24-28(25-36-20-4-12-32-16-14-30-8-2-10-34-18-22-36)6-7-29(27)26-37-21-5-13-33-17-15-31-9-3-11-35-19-23-37/h6-7,27,30-35H,2-5,8-26H2,1H3
InChIKeyVBFHJENCNVILAR-UHFFFAOYSA-N
XLogP0.61
TPSA78.66 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.84
LogP ≤ 50.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 1-[[5-methyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)cyclohexa-1,3-dien-1-yl]methyl]-1,4,8,11-tetrazacyclotetradecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-methyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)cyclohexa-1,3-dien-1-yl]methyl]-1,4,8,11-tetrazacyclotetradecane?
The IUPAC name of 1-[[5-methyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)cyclohexa-1,3-dien-1-yl]methyl]-1,4,8,11-tetrazacyclotetradecane (CID 123429221) is 1-[[5-methyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)cyclohexa-1,3-dien-1-yl]methyl]-1,4,8,11-tetrazacyclotetradecane.
What is the SMILES notation for 1-[[5-methyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)cyclohexa-1,3-dien-1-yl]methyl]-1,4,8,11-tetrazacyclotetradecane?
The canonical SMILES for 1-[[5-methyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)cyclohexa-1,3-dien-1-yl]methyl]-1,4,8,11-tetrazacyclotetradecane is CC1CC(CN2CCCNCCNCCCNCC2)=CC=C1CN1CCCNCCNCCCNCC1.
What is the InChIKey of 1-[[5-methyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)cyclohexa-1,3-dien-1-yl]methyl]-1,4,8,11-tetrazacyclotetradecane?
The InChIKey is VBFHJENCNVILAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58N8/c1-27-24-28(25-36-20-4-12-32-16-14-30-8-2-10-34-18-22-36)6-7-29(27)26-37-21-5-13-33-17-15-31-9-3-11-35-19-23-37/h6-7,27,30-35H,2-5,8-26H2,1H3.
What are the key properties of 1-[[5-methyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)cyclohexa-1,3-dien-1-yl]methyl]-1,4,8,11-tetrazacyclotetradecane?
1-[[5-methyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)cyclohexa-1,3-dien-1-yl]methyl]-1,4,8,11-tetrazacyclotetradecane has a molecular weight of 518.84 g/mol, XLogP of 0.61, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-methyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)cyclohexa-1,3-dien-1-yl]methyl]-1,4,8,11-tetrazacyclotetradecane is sourced from PubChem (CID 123429221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).