1-[[6-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]methyl]-1,4,8,11-tetrazacyclotetradecane;hydrobromide

C27H54BrN9 — CID 52947830

IUPAC1-[[6-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]methyl]-1,4,8,11-tetrazacyclotetradecane;hydrobromide
SMILESBr.c1cc(CN2CCCNCCNCCCNCC2)nc(CN2CCCNCCNCCCNCC2)c1
InChIInChI=1S/C27H53N9.BrH/c1-6-26(24-35-20-4-12-30-16-14-28-8-2-10-32-18-22-35)34-27(7-1)25-36-21-5-13-31-17-15-29-9-3-11-33-19-23-36;/h1,6-7,28-33H,2-5,8-25H2;1H
InChIKeyNWKNRSQNSMQMAF-UHFFFAOYSA-N
MW584.70 g/mol
LogP0.39
Rot. Bonds4

About 1-[[6-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]methyl]-1,4,8,11-tetrazacyclotetradecane;hydrobromide

1-[[6-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]methyl]-1,4,8,11-tetrazacyclotetradecane;hydrobromide (PubChem CID 52947830) has the molecular formula C27H54BrN9 and a molecular weight of 584.70 g/mol. Its IUPAC name is 1-[[6-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]methyl]-1,4,8,11-tetrazacyclotetradecane;hydrobromide.

Molecular Properties

Compound Name1-[[6-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]methyl]-1,4,8,11-tetrazacyclotetradecane;hydrobromide
PubChem CID52947830
Molecular FormulaC27H54BrN9
Molecular Weight584.70 g/mol
Exact Mass583.37
IUPAC Name1-[[6-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]methyl]-1,4,8,11-tetrazacyclotetradecane;hydrobromide
SMILESBr.c1cc(CN2CCCNCCNCCCNCC2)nc(CN2CCCNCCNCCCNCC2)c1
InChIInChI=1S/C27H53N9.BrH/c1-6-26(24-35-20-4-12-30-16-14-28-8-2-10-32-18-22-35)34-27(7-1)25-36-21-5-13-31-17-15-29-9-3-11-33-19-23-36;/h1,6-7,28-33H,2-5,8-25H2;1H
InChIKeyNWKNRSQNSMQMAF-UHFFFAOYSA-N
XLogP0.39
TPSA91.55 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.70
LogP ≤ 50.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]methyl]-1,4,8,11-tetrazacyclotetradecane;hydrobromide?
The IUPAC name of 1-[[6-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]methyl]-1,4,8,11-tetrazacyclotetradecane;hydrobromide (CID 52947830) is 1-[[6-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]methyl]-1,4,8,11-tetrazacyclotetradecane;hydrobromide.
What is the SMILES notation for 1-[[6-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]methyl]-1,4,8,11-tetrazacyclotetradecane;hydrobromide?
The canonical SMILES for 1-[[6-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]methyl]-1,4,8,11-tetrazacyclotetradecane;hydrobromide is Br.c1cc(CN2CCCNCCNCCCNCC2)nc(CN2CCCNCCNCCCNCC2)c1.
What is the InChIKey of 1-[[6-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]methyl]-1,4,8,11-tetrazacyclotetradecane;hydrobromide?
The InChIKey is NWKNRSQNSMQMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53N9.BrH/c1-6-26(24-35-20-4-12-30-16-14-28-8-2-10-32-18-22-35)34-27(7-1)25-36-21-5-13-31-17-15-29-9-3-11-33-19-23-36;/h1,6-7,28-33H,2-5,8-25H2;1H.
What are the key properties of 1-[[6-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]methyl]-1,4,8,11-tetrazacyclotetradecane;hydrobromide?
1-[[6-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]methyl]-1,4,8,11-tetrazacyclotetradecane;hydrobromide has a molecular weight of 584.70 g/mol, XLogP of 0.39, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]methyl]-1,4,8,11-tetrazacyclotetradecane;hydrobromide is sourced from PubChem (CID 52947830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).