2-[[2,3-dichloro-4-(1,4,8,11-tetrazacyclotetradec-5-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane

C28H52Cl2N8 — CID 91582877

IUPAC2-[[2,3-dichloro-4-(1,4,8,11-tetrazacyclotetradec-5-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
SMILESClc1c(CC2CCNCCNCCCNCCN2)ccc(CC2CNCCCNCCNCCCN2)c1Cl
InChIInChI=1S/C28H52Cl2N8/c29-27-23(20-25-6-13-35-17-16-31-7-1-8-34-18-19-38-25)4-5-24(28(27)30)21-26-22-36-11-2-9-32-14-15-33-10-3-12-37-26/h4-5,25-26,31-38H,1-3,6-22H2
InChIKeyCRORVRXCNAICDS-UHFFFAOYSA-N
MW571.69 g/mol
LogP1.12
Rot. Bonds4

About 2-[[2,3-dichloro-4-(1,4,8,11-tetrazacyclotetradec-5-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane

2-[[2,3-dichloro-4-(1,4,8,11-tetrazacyclotetradec-5-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane (PubChem CID 91582877) has the molecular formula C28H52Cl2N8 and a molecular weight of 571.69 g/mol. Its IUPAC name is 2-[[2,3-dichloro-4-(1,4,8,11-tetrazacyclotetradec-5-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane.

Molecular Properties

Compound Name2-[[2,3-dichloro-4-(1,4,8,11-tetrazacyclotetradec-5-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
PubChem CID91582877
Molecular FormulaC28H52Cl2N8
Molecular Weight571.69 g/mol
Exact Mass570.37
IUPAC Name2-[[2,3-dichloro-4-(1,4,8,11-tetrazacyclotetradec-5-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
SMILESClc1c(CC2CCNCCNCCCNCCN2)ccc(CC2CNCCCNCCNCCCN2)c1Cl
InChIInChI=1S/C28H52Cl2N8/c29-27-23(20-25-6-13-35-17-16-31-7-1-8-34-18-19-38-25)4-5-24(28(27)30)21-26-22-36-11-2-9-32-14-15-33-10-3-12-37-26/h4-5,25-26,31-38H,1-3,6-22H2
InChIKeyCRORVRXCNAICDS-UHFFFAOYSA-N
XLogP1.12
TPSA96.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.69
LogP ≤ 51.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1,4,7,10,13-pentazacyclopentadec-2-ylmethyl)phenol
CID 21338454
(2S)-2-benzyl-1,4-diazocane
CID 101486734
2-benzyl-1,4,7,10,13-pentazacyclopentadecane;dichloromanganese
CID 59891255
2-[(2-chloro-3-fluoro-4-methylphenyl)methyl]pyrrolidine
CID 117327912
4-(1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl)aniline
CID 139968432
2-[(4-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidine
CID 117351934
2-[(2-chloro-3-fluorophenyl)methyl]pyrrolidine
CID 112654463
2-[(2-chloro-3-methylphenyl)methyl]pyrrolidine
CID 117299743
2,5-dichloro-6-(piperidin-2-ylmethyl)quinoline
CID 117475770
2-[(2-chloro-3-fluorophenyl)methyl]azepane
CID 112654464
3-[[(2S)-piperazin-2-yl]methyl]-1H-indole
CID 59208274
1,4,8,11-tetrazacyclotetradec-2-ylmethanol;tetrahydrobromide
CID 19755995

Frequently Asked Questions

What is the IUPAC name of 2-[[2,3-dichloro-4-(1,4,8,11-tetrazacyclotetradec-5-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane?
The IUPAC name of 2-[[2,3-dichloro-4-(1,4,8,11-tetrazacyclotetradec-5-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane (CID 91582877) is 2-[[2,3-dichloro-4-(1,4,8,11-tetrazacyclotetradec-5-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane.
What is the SMILES notation for 2-[[2,3-dichloro-4-(1,4,8,11-tetrazacyclotetradec-5-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane?
The canonical SMILES for 2-[[2,3-dichloro-4-(1,4,8,11-tetrazacyclotetradec-5-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane is Clc1c(CC2CCNCCNCCCNCCN2)ccc(CC2CNCCCNCCNCCCN2)c1Cl.
What is the InChIKey of 2-[[2,3-dichloro-4-(1,4,8,11-tetrazacyclotetradec-5-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane?
The InChIKey is CRORVRXCNAICDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52Cl2N8/c29-27-23(20-25-6-13-35-17-16-31-7-1-8-34-18-19-38-25)4-5-24(28(27)30)21-26-22-36-11-2-9-32-14-15-33-10-3-12-37-26/h4-5,25-26,31-38H,1-3,6-22H2.
What are the key properties of 2-[[2,3-dichloro-4-(1,4,8,11-tetrazacyclotetradec-5-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane?
2-[[2,3-dichloro-4-(1,4,8,11-tetrazacyclotetradec-5-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane has a molecular weight of 571.69 g/mol, XLogP of 1.12, 4 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,3-dichloro-4-(1,4,8,11-tetrazacyclotetradec-5-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane is sourced from PubChem (CID 91582877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).