N,N-bis(pyridin-2-ylmethyl)-1-[5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)naphthalen-2-yl]methanamine

C34H45N7 — CID 155525671

IUPACN,N-bis(pyridin-2-ylmethyl)-1-[5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)naphthalen-2-yl]methanamine
SMILESc1ccc(CN(Cc2ccc3c(CN4CCCNCCNCCCNCC4)cccc3c2)Cc2ccccn2)nc1
InChIInChI=1S/C34H45N7/c1-3-17-38-32(10-1)27-41(28-33-11-2-4-18-39-33)25-29-12-13-34-30(24-29)8-5-9-31(34)26-40-22-7-16-36-20-19-35-14-6-15-37-21-23-40/h1-5,8-13,17-18,24,35-37H,6-7,14-16,19-23,25-28H2
InChIKeyUMLRUQWOHQATFD-UHFFFAOYSA-N
MW551.78 g/mol
LogP4.20
Rot. Bonds8

About N,N-bis(pyridin-2-ylmethyl)-1-[5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)naphthalen-2-yl]methanamine

N,N-bis(pyridin-2-ylmethyl)-1-[5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)naphthalen-2-yl]methanamine (PubChem CID 155525671) has the molecular formula C34H45N7 and a molecular weight of 551.78 g/mol. Its IUPAC name is N,N-bis(pyridin-2-ylmethyl)-1-[5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)naphthalen-2-yl]methanamine.

Molecular Properties

Compound NameN,N-bis(pyridin-2-ylmethyl)-1-[5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)naphthalen-2-yl]methanamine
PubChem CID155525671
Molecular FormulaC34H45N7
Molecular Weight551.78 g/mol
Exact Mass551.37
IUPAC NameN,N-bis(pyridin-2-ylmethyl)-1-[5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)naphthalen-2-yl]methanamine
SMILESc1ccc(CN(Cc2ccc3c(CN4CCCNCCNCCCNCC4)cccc3c2)Cc2ccccn2)nc1
InChIInChI=1S/C34H45N7/c1-3-17-38-32(10-1)27-41(28-33-11-2-4-18-39-33)25-29-12-13-34-30(24-29)8-5-9-31(34)26-40-22-7-16-36-20-19-35-14-6-15-37-21-23-40/h1-5,8-13,17-18,24,35-37H,6-7,14-16,19-23,25-28H2
InChIKeyUMLRUQWOHQATFD-UHFFFAOYSA-N
XLogP4.20
TPSA68.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.78
LogP ≤ 54.20
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-[5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)naphthalen-2-yl]methanamine?
The IUPAC name of N,N-bis(pyridin-2-ylmethyl)-1-[5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)naphthalen-2-yl]methanamine (CID 155525671) is N,N-bis(pyridin-2-ylmethyl)-1-[5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)naphthalen-2-yl]methanamine.
What is the SMILES notation for N,N-bis(pyridin-2-ylmethyl)-1-[5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)naphthalen-2-yl]methanamine?
The canonical SMILES for N,N-bis(pyridin-2-ylmethyl)-1-[5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)naphthalen-2-yl]methanamine is c1ccc(CN(Cc2ccc3c(CN4CCCNCCNCCCNCC4)cccc3c2)Cc2ccccn2)nc1.
What is the InChIKey of N,N-bis(pyridin-2-ylmethyl)-1-[5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)naphthalen-2-yl]methanamine?
The InChIKey is UMLRUQWOHQATFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7/c1-3-17-38-32(10-1)27-41(28-33-11-2-4-18-39-33)25-29-12-13-34-30(24-29)8-5-9-31(34)26-40-22-7-16-36-20-19-35-14-6-15-37-21-23-40/h1-5,8-13,17-18,24,35-37H,6-7,14-16,19-23,25-28H2.
What are the key properties of N,N-bis(pyridin-2-ylmethyl)-1-[5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)naphthalen-2-yl]methanamine?
N,N-bis(pyridin-2-ylmethyl)-1-[5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)naphthalen-2-yl]methanamine has a molecular weight of 551.78 g/mol, XLogP of 4.20, 8 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-[5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)naphthalen-2-yl]methanamine is sourced from PubChem (CID 155525671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).