N,N-bis(pyridin-2-ylmethyl)-1-[3-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]phenyl]methanamine

C36H47N7 — CID 155566340

IUPACN,N-bis(pyridin-2-ylmethyl)-1-[3-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]phenyl]methanamine
SMILESc1ccc(CN(Cc2cccc(-c3cccc(CN4CCCNCCNCCCNCC4)c3)c2)Cc2ccccn2)nc1
InChIInChI=1S/C36H47N7/c1-3-18-40-35(13-1)29-43(30-36-14-2-4-19-41-36)28-32-10-6-12-34(26-32)33-11-5-9-31(25-33)27-42-23-8-17-38-21-20-37-15-7-16-39-22-24-42/h1-6,9-14,18-19,25-26,37-39H,7-8,15-17,20-24,27-30H2
InChIKeyPQUNRGLQSCQWBN-UHFFFAOYSA-N
MW577.82 g/mol
LogP4.71
Rot. Bonds9

About N,N-bis(pyridin-2-ylmethyl)-1-[3-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]phenyl]methanamine

N,N-bis(pyridin-2-ylmethyl)-1-[3-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]phenyl]methanamine (PubChem CID 155566340) has the molecular formula C36H47N7 and a molecular weight of 577.82 g/mol. Its IUPAC name is N,N-bis(pyridin-2-ylmethyl)-1-[3-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]phenyl]methanamine.

Molecular Properties

Compound NameN,N-bis(pyridin-2-ylmethyl)-1-[3-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]phenyl]methanamine
PubChem CID155566340
Molecular FormulaC36H47N7
Molecular Weight577.82 g/mol
Exact Mass577.39
IUPAC NameN,N-bis(pyridin-2-ylmethyl)-1-[3-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]phenyl]methanamine
SMILESc1ccc(CN(Cc2cccc(-c3cccc(CN4CCCNCCNCCCNCC4)c3)c2)Cc2ccccn2)nc1
InChIInChI=1S/C36H47N7/c1-3-18-40-35(13-1)29-43(30-36-14-2-4-19-41-36)28-32-10-6-12-34(26-32)33-11-5-9-31(25-33)27-42-23-8-17-38-21-20-37-15-7-16-39-22-24-42/h1-6,9-14,18-19,25-26,37-39H,7-8,15-17,20-24,27-30H2
InChIKeyPQUNRGLQSCQWBN-UHFFFAOYSA-N
XLogP4.71
TPSA68.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.82
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(pyridin-2-ylmethyl)-1-[3-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]phenyl]methanamine?
The IUPAC name of N,N-bis(pyridin-2-ylmethyl)-1-[3-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]phenyl]methanamine (CID 155566340) is N,N-bis(pyridin-2-ylmethyl)-1-[3-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]phenyl]methanamine.
What is the SMILES notation for N,N-bis(pyridin-2-ylmethyl)-1-[3-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]phenyl]methanamine?
The canonical SMILES for N,N-bis(pyridin-2-ylmethyl)-1-[3-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]phenyl]methanamine is c1ccc(CN(Cc2cccc(-c3cccc(CN4CCCNCCNCCCNCC4)c3)c2)Cc2ccccn2)nc1.
What is the InChIKey of N,N-bis(pyridin-2-ylmethyl)-1-[3-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]phenyl]methanamine?
The InChIKey is PQUNRGLQSCQWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N7/c1-3-18-40-35(13-1)29-43(30-36-14-2-4-19-41-36)28-32-10-6-12-34(26-32)33-11-5-9-31(25-33)27-42-23-8-17-38-21-20-37-15-7-16-39-22-24-42/h1-6,9-14,18-19,25-26,37-39H,7-8,15-17,20-24,27-30H2.
What are the key properties of N,N-bis(pyridin-2-ylmethyl)-1-[3-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]phenyl]methanamine?
N,N-bis(pyridin-2-ylmethyl)-1-[3-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]phenyl]methanamine has a molecular weight of 577.82 g/mol, XLogP of 4.71, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(pyridin-2-ylmethyl)-1-[3-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]phenyl]methanamine is sourced from PubChem (CID 155566340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).