1,4,7,10-tetrakis(dimethoxyphosphorylmethyl)-2-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane

C27H53N5O14P4 — CID 20871493

IUPAC1,4,7,10-tetrakis(dimethoxyphosphorylmethyl)-2-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
SMILESCOP(=O)(CN1CCN(CP(=O)(OC)OC)CCN(CP(=O)(OC)OC)C(Cc2ccc([N+](=O)[O-])cc2)CN(CP(=O)(OC)OC)CC1)OC
InChIInChI=1S/C27H53N5O14P4/c1-39-47(35,40-2)21-28-13-14-29(22-48(36,41-3)42-4)17-18-31(24-50(38,45-7)46-8)27(19-25-9-11-26(12-10-25)32(33)34)20-30(16-15-28)23-49(37,43-5)44-6/h9-12,27H,13-24H2,1-8H3
InChIKeyPXWPVHDLACLGGB-UHFFFAOYSA-N
MW795.64 g/mol
LogP4.50
Rot. Bonds19

About 1,4,7,10-tetrakis(dimethoxyphosphorylmethyl)-2-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane

1,4,7,10-tetrakis(dimethoxyphosphorylmethyl)-2-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane (PubChem CID 20871493) has the molecular formula C27H53N5O14P4 and a molecular weight of 795.64 g/mol. Its IUPAC name is 1,4,7,10-tetrakis(dimethoxyphosphorylmethyl)-2-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name1,4,7,10-tetrakis(dimethoxyphosphorylmethyl)-2-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
PubChem CID20871493
Molecular FormulaC27H53N5O14P4
Molecular Weight795.64 g/mol
Exact Mass795.25
IUPAC Name1,4,7,10-tetrakis(dimethoxyphosphorylmethyl)-2-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
SMILESCOP(=O)(CN1CCN(CP(=O)(OC)OC)CCN(CP(=O)(OC)OC)C(Cc2ccc([N+](=O)[O-])cc2)CN(CP(=O)(OC)OC)CC1)OC
InChIInChI=1S/C27H53N5O14P4/c1-39-47(35,40-2)21-28-13-14-29(22-48(36,41-3)42-4)17-18-31(24-50(38,45-7)46-8)27(19-25-9-11-26(12-10-25)32(33)34)20-30(16-15-28)23-49(37,43-5)44-6/h9-12,27H,13-24H2,1-8H3
InChIKeyPXWPVHDLACLGGB-UHFFFAOYSA-N
XLogP4.50
TPSA198.22 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.64
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylpropan-2-yl)oxymethyl]-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine
CID 86694467
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
ethane;[hydroxy-[[11-[[hydroxy-[[hydroxy-[(4-nitrophenyl)methyl]phosphoryl]methyl]phosphoryl]methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]methyl]phosphoryl]methylphosphonic acid
CID 145311376
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 9436054
2-cyclopropyl-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine
CID 86694464
1,4-bis-(4-methylphenyl)sulfonyl-2-[(4-nitrophenyl)methyl]-1,4-diazepane
CID 146745624
1-(4-methylcyclohexyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 882791
1-[2-(4-bromophenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine
CID 67513412
1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine
CID 118060499
(2S)-2-[(4-nitrophenyl)methyl]aziridine
CID 89033647
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933

Frequently Asked Questions

What is the IUPAC name of 1,4,7,10-tetrakis(dimethoxyphosphorylmethyl)-2-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane?
The IUPAC name of 1,4,7,10-tetrakis(dimethoxyphosphorylmethyl)-2-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane (CID 20871493) is 1,4,7,10-tetrakis(dimethoxyphosphorylmethyl)-2-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 1,4,7,10-tetrakis(dimethoxyphosphorylmethyl)-2-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 1,4,7,10-tetrakis(dimethoxyphosphorylmethyl)-2-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane is COP(=O)(CN1CCN(CP(=O)(OC)OC)CCN(CP(=O)(OC)OC)C(Cc2ccc([N+](=O)[O-])cc2)CN(CP(=O)(OC)OC)CC1)OC.
What is the InChIKey of 1,4,7,10-tetrakis(dimethoxyphosphorylmethyl)-2-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane?
The InChIKey is PXWPVHDLACLGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53N5O14P4/c1-39-47(35,40-2)21-28-13-14-29(22-48(36,41-3)42-4)17-18-31(24-50(38,45-7)46-8)27(19-25-9-11-26(12-10-25)32(33)34)20-30(16-15-28)23-49(37,43-5)44-6/h9-12,27H,13-24H2,1-8H3.
What are the key properties of 1,4,7,10-tetrakis(dimethoxyphosphorylmethyl)-2-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane?
1,4,7,10-tetrakis(dimethoxyphosphorylmethyl)-2-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane has a molecular weight of 795.64 g/mol, XLogP of 4.50, 19 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10-tetrakis(dimethoxyphosphorylmethyl)-2-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 20871493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).