1-[2,4-dinitro-5-(1,4,7,10-tetrazacyclododec-1-yl)phenyl]-1,4,7,10-tetrazacyclododecane

C22H40N10O4 — CID 11713183

IUPAC1-[2,4-dinitro-5-(1,4,7,10-tetrazacyclododec-1-yl)phenyl]-1,4,7,10-tetrazacyclododecane
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(N2CCNCCNCCNCC2)cc1N1CCNCCNCCNCC1
InChIInChI=1S/C22H40N10O4/c33-31(34)21-18-22(32(35)36)20(30-15-11-27-7-3-24-4-8-28-12-16-30)17-19(21)29-13-9-25-5-1-23-2-6-26-10-14-29/h17-18,23-28H,1-16H2
InChIKeyUKCGOUDLSKMDGD-UHFFFAOYSA-N
MW508.63 g/mol
LogP-1.32
Rot. Bonds4

About 1-[2,4-dinitro-5-(1,4,7,10-tetrazacyclododec-1-yl)phenyl]-1,4,7,10-tetrazacyclododecane

1-[2,4-dinitro-5-(1,4,7,10-tetrazacyclododec-1-yl)phenyl]-1,4,7,10-tetrazacyclododecane (PubChem CID 11713183) has the molecular formula C22H40N10O4 and a molecular weight of 508.63 g/mol. Its IUPAC name is 1-[2,4-dinitro-5-(1,4,7,10-tetrazacyclododec-1-yl)phenyl]-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name1-[2,4-dinitro-5-(1,4,7,10-tetrazacyclododec-1-yl)phenyl]-1,4,7,10-tetrazacyclododecane
PubChem CID11713183
Molecular FormulaC22H40N10O4
Molecular Weight508.63 g/mol
Exact Mass508.32
IUPAC Name1-[2,4-dinitro-5-(1,4,7,10-tetrazacyclododec-1-yl)phenyl]-1,4,7,10-tetrazacyclododecane
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(N2CCNCCNCCNCC2)cc1N1CCNCCNCCNCC1
InChIInChI=1S/C22H40N10O4/c33-31(34)21-18-22(32(35)36)20(30-15-11-27-7-3-24-4-8-28-12-16-30)17-19(21)29-13-9-25-5-1-23-2-6-26-10-14-29/h17-18,23-28H,1-16H2
InChIKeyUKCGOUDLSKMDGD-UHFFFAOYSA-N
XLogP-1.32
TPSA164.94 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500508.63
LogP ≤ 5-1.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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

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4-nitro-3-piperazin-1-ylbenzonitrile
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CID 2957371
1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 4599085
1-(2-nitro-4-propan-2-ylphenyl)piperazine
CID 146771936
1-(2,4-dimethoxy-5-nitrophenyl)piperazine
CID 4738746
4-methyl-2-nitro-6-piperazin-1-ylphenol
CID 4738823

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dinitro-5-(1,4,7,10-tetrazacyclododec-1-yl)phenyl]-1,4,7,10-tetrazacyclododecane?
The IUPAC name of 1-[2,4-dinitro-5-(1,4,7,10-tetrazacyclododec-1-yl)phenyl]-1,4,7,10-tetrazacyclododecane (CID 11713183) is 1-[2,4-dinitro-5-(1,4,7,10-tetrazacyclododec-1-yl)phenyl]-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 1-[2,4-dinitro-5-(1,4,7,10-tetrazacyclododec-1-yl)phenyl]-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 1-[2,4-dinitro-5-(1,4,7,10-tetrazacyclododec-1-yl)phenyl]-1,4,7,10-tetrazacyclododecane is O=[N+]([O-])c1cc([N+](=O)[O-])c(N2CCNCCNCCNCC2)cc1N1CCNCCNCCNCC1.
What is the InChIKey of 1-[2,4-dinitro-5-(1,4,7,10-tetrazacyclododec-1-yl)phenyl]-1,4,7,10-tetrazacyclododecane?
The InChIKey is UKCGOUDLSKMDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N10O4/c33-31(34)21-18-22(32(35)36)20(30-15-11-27-7-3-24-4-8-28-12-16-30)17-19(21)29-13-9-25-5-1-23-2-6-26-10-14-29/h17-18,23-28H,1-16H2.
What are the key properties of 1-[2,4-dinitro-5-(1,4,7,10-tetrazacyclododec-1-yl)phenyl]-1,4,7,10-tetrazacyclododecane?
1-[2,4-dinitro-5-(1,4,7,10-tetrazacyclododec-1-yl)phenyl]-1,4,7,10-tetrazacyclododecane has a molecular weight of 508.63 g/mol, XLogP of -1.32, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dinitro-5-(1,4,7,10-tetrazacyclododec-1-yl)phenyl]-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 11713183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).