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

C34H45N9 — CID 155568146

IUPACN,N-bis(pyridin-2-ylmethyl)-1-[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]-4-pyridinyl]methanamine
SMILESc1ccc(CN(Cc2ccnc(-c3cc(CN4CCCNCCNCCCNCC4)ccn3)c2)Cc2ccccn2)nc1
InChIInChI=1S/C34H45N9/c1-3-14-38-31(7-1)27-43(28-32-8-2-4-15-39-32)26-30-10-17-41-34(24-30)33-23-29(9-16-40-33)25-42-21-6-13-36-19-18-35-11-5-12-37-20-22-42/h1-4,7-10,14-17,23-24,35-37H,5-6,11-13,18-22,25-28H2
InChIKeyZRIGZUXJPXKTQD-UHFFFAOYSA-N
MW579.80 g/mol
LogP3.50
Rot. Bonds9

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

N,N-bis(pyridin-2-ylmethyl)-1-[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]-4-pyridinyl]methanamine (PubChem CID 155568146) has the molecular formula C34H45N9 and a molecular weight of 579.80 g/mol. Its IUPAC name is N,N-bis(pyridin-2-ylmethyl)-1-[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]-4-pyridinyl]methanamine.

Molecular Properties

Compound NameN,N-bis(pyridin-2-ylmethyl)-1-[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]-4-pyridinyl]methanamine
PubChem CID155568146
Molecular FormulaC34H45N9
Molecular Weight579.80 g/mol
Exact Mass579.38
IUPAC NameN,N-bis(pyridin-2-ylmethyl)-1-[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]-4-pyridinyl]methanamine
SMILESc1ccc(CN(Cc2ccnc(-c3cc(CN4CCCNCCNCCCNCC4)ccn3)c2)Cc2ccccn2)nc1
InChIInChI=1S/C34H45N9/c1-3-14-38-31(7-1)27-43(28-32-8-2-4-15-39-32)26-30-10-17-41-34(24-30)33-23-29(9-16-40-33)25-42-21-6-13-36-19-18-35-11-5-12-37-20-22-42/h1-4,7-10,14-17,23-24,35-37H,5-6,11-13,18-22,25-28H2
InChIKeyZRIGZUXJPXKTQD-UHFFFAOYSA-N
XLogP3.50
TPSA94.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.80
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(pyridin-2-ylmethyl)-1-[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]-4-pyridinyl]methanamine?
The IUPAC name of N,N-bis(pyridin-2-ylmethyl)-1-[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]-4-pyridinyl]methanamine (CID 155568146) is N,N-bis(pyridin-2-ylmethyl)-1-[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]-4-pyridinyl]methanamine.
What is the SMILES notation for N,N-bis(pyridin-2-ylmethyl)-1-[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]-4-pyridinyl]methanamine?
The canonical SMILES for N,N-bis(pyridin-2-ylmethyl)-1-[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]-4-pyridinyl]methanamine is c1ccc(CN(Cc2ccnc(-c3cc(CN4CCCNCCNCCCNCC4)ccn3)c2)Cc2ccccn2)nc1.
What is the InChIKey of N,N-bis(pyridin-2-ylmethyl)-1-[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]-4-pyridinyl]methanamine?
The InChIKey is ZRIGZUXJPXKTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N9/c1-3-14-38-31(7-1)27-43(28-32-8-2-4-15-39-32)26-30-10-17-41-34(24-30)33-23-29(9-16-40-33)25-42-21-6-13-36-19-18-35-11-5-12-37-20-22-42/h1-4,7-10,14-17,23-24,35-37H,5-6,11-13,18-22,25-28H2.
What are the key properties of N,N-bis(pyridin-2-ylmethyl)-1-[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]-4-pyridinyl]methanamine?
N,N-bis(pyridin-2-ylmethyl)-1-[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]-4-pyridinyl]methanamine has a molecular weight of 579.80 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(pyridin-2-ylmethyl)-1-[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]-4-pyridinyl]methanamine is sourced from PubChem (CID 155568146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).