1-[(4-nitrophenyl)methyl]-6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradecane

C27H51N9O2 — CID 11296475

IUPAC1-[(4-nitrophenyl)methyl]-6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradecane
SMILESO=[N+]([O-])c1ccc(CN2CCCNCCNCC(C3CNCCNCCCNCCNC3)CNCC2)cc1
InChIInChI=1S/C27H51N9O2/c37-36(38)27-5-3-24(4-6-27)23-35-17-2-9-30-12-15-33-21-26(22-34-16-18-35)25-19-31-13-10-28-7-1-8-29-11-14-32-20-25/h3-6,25-26,28-34H,1-2,7-23H2
InChIKeyYRPANRCSSUPXGD-UHFFFAOYSA-N
MW533.77 g/mol
LogP-0.44
Rot. Bonds4

About 1-[(4-nitrophenyl)methyl]-6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradecane

1-[(4-nitrophenyl)methyl]-6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradecane (PubChem CID 11296475) has the molecular formula C27H51N9O2 and a molecular weight of 533.77 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methyl]-6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradecane.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methyl]-6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradecane
PubChem CID11296475
Molecular FormulaC27H51N9O2
Molecular Weight533.77 g/mol
Exact Mass533.42
IUPAC Name1-[(4-nitrophenyl)methyl]-6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradecane
SMILESO=[N+]([O-])c1ccc(CN2CCCNCCNCC(C3CNCCNCCCNCCNC3)CNCC2)cc1
InChIInChI=1S/C27H51N9O2/c37-36(38)27-5-3-24(4-6-27)23-35-17-2-9-30-12-15-33-21-26(22-34-16-18-35)25-19-31-13-10-28-7-1-8-29-11-14-32-20-25/h3-6,25-26,28-34H,1-2,7-23H2
InChIKeyYRPANRCSSUPXGD-UHFFFAOYSA-N
XLogP-0.44
TPSA130.59 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.77
LogP ≤ 5-0.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]aniline
CID 11375545
1-[2-(4-nitrophenyl)ethyl]-1,4,8,11-tetrazacyclotetradecane
CID 71182294
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
propane;1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 177343128
(4-nitrophenyl)methyl-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphinic acid
CID 59865435
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide
CID 142646286
4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline
CID 11174238
cadmium(2+);1,8-dibenzyl-1,4,8,11-tetrazacyclotetradecane;methanol;dinitrate
CID 139155101
(4-nitrophenyl)methyl 2-(1,4-diazepan-1-yl)acetate
CID 19934464
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
acetic acid;8-[[4-(1,4,8,12-tetrazacyclopentadec-8-ylmethyl)phenyl]methyl]-1,4,8,12-tetrazacyclopentadecane;tetrahydrate;octahydrobromide
CID 54587637

Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)methyl]-6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradecane?
The IUPAC name of 1-[(4-nitrophenyl)methyl]-6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradecane (CID 11296475) is 1-[(4-nitrophenyl)methyl]-6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradecane.
What is the SMILES notation for 1-[(4-nitrophenyl)methyl]-6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradecane?
The canonical SMILES for 1-[(4-nitrophenyl)methyl]-6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradecane is O=[N+]([O-])c1ccc(CN2CCCNCCNCC(C3CNCCNCCCNCCNC3)CNCC2)cc1.
What is the InChIKey of 1-[(4-nitrophenyl)methyl]-6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradecane?
The InChIKey is YRPANRCSSUPXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51N9O2/c37-36(38)27-5-3-24(4-6-27)23-35-17-2-9-30-12-15-33-21-26(22-34-16-18-35)25-19-31-13-10-28-7-1-8-29-11-14-32-20-25/h3-6,25-26,28-34H,1-2,7-23H2.
What are the key properties of 1-[(4-nitrophenyl)methyl]-6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradecane?
1-[(4-nitrophenyl)methyl]-6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradecane has a molecular weight of 533.77 g/mol, XLogP of -0.44, 4 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methyl]-6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradecane is sourced from PubChem (CID 11296475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).