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

C35H46N8 — CID 155545664

IUPACN,N-bis(pyridin-2-ylmethyl)-1-[4-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]phenyl]methanamine
SMILESc1ccc(CN(Cc2ccc(-c3ncccc3CN3CCCNCCNCCCNCC3)cc2)Cc2ccccn2)nc1
InChIInChI=1S/C35H46N8/c1-3-18-39-33(9-1)28-43(29-34-10-2-4-19-40-34)26-30-11-13-31(14-12-30)35-32(8-5-20-41-35)27-42-24-7-17-37-22-21-36-15-6-16-38-23-25-42/h1-5,8-14,18-20,36-38H,6-7,15-17,21-29H2
InChIKeyPLQAGVXEAUFWBY-UHFFFAOYSA-N
MW578.81 g/mol
LogP4.11
Rot. Bonds9

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

N,N-bis(pyridin-2-ylmethyl)-1-[4-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]phenyl]methanamine (PubChem CID 155545664) has the molecular formula C35H46N8 and a molecular weight of 578.81 g/mol. Its IUPAC name is N,N-bis(pyridin-2-ylmethyl)-1-[4-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]phenyl]methanamine.

Molecular Properties

Compound NameN,N-bis(pyridin-2-ylmethyl)-1-[4-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]phenyl]methanamine
PubChem CID155545664
Molecular FormulaC35H46N8
Molecular Weight578.81 g/mol
Exact Mass578.38
IUPAC NameN,N-bis(pyridin-2-ylmethyl)-1-[4-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]phenyl]methanamine
SMILESc1ccc(CN(Cc2ccc(-c3ncccc3CN3CCCNCCNCCCNCC3)cc2)Cc2ccccn2)nc1
InChIInChI=1S/C35H46N8/c1-3-18-39-33(9-1)28-43(29-34-10-2-4-19-40-34)26-30-11-13-31(14-12-30)35-32(8-5-20-41-35)27-42-24-7-17-37-22-21-36-15-6-16-38-23-25-42/h1-5,8-14,18-20,36-38H,6-7,15-17,21-29H2
InChIKeyPLQAGVXEAUFWBY-UHFFFAOYSA-N
XLogP4.11
TPSA81.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.81
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(pyridin-2-ylmethyl)-1-[4-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]phenyl]methanamine?
The IUPAC name of N,N-bis(pyridin-2-ylmethyl)-1-[4-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]phenyl]methanamine (CID 155545664) is N,N-bis(pyridin-2-ylmethyl)-1-[4-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]phenyl]methanamine.
What is the SMILES notation for N,N-bis(pyridin-2-ylmethyl)-1-[4-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]phenyl]methanamine?
The canonical SMILES for N,N-bis(pyridin-2-ylmethyl)-1-[4-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]phenyl]methanamine is c1ccc(CN(Cc2ccc(-c3ncccc3CN3CCCNCCNCCCNCC3)cc2)Cc2ccccn2)nc1.
What is the InChIKey of N,N-bis(pyridin-2-ylmethyl)-1-[4-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]phenyl]methanamine?
The InChIKey is PLQAGVXEAUFWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N8/c1-3-18-39-33(9-1)28-43(29-34-10-2-4-19-40-34)26-30-11-13-31(14-12-30)35-32(8-5-20-41-35)27-42-24-7-17-37-22-21-36-15-6-16-38-23-25-42/h1-5,8-14,18-20,36-38H,6-7,15-17,21-29H2.
What are the key properties of N,N-bis(pyridin-2-ylmethyl)-1-[4-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]phenyl]methanamine?
N,N-bis(pyridin-2-ylmethyl)-1-[4-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]phenyl]methanamine has a molecular weight of 578.81 g/mol, XLogP of 4.11, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(pyridin-2-ylmethyl)-1-[4-[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]phenyl]methanamine is sourced from PubChem (CID 155545664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).