1,7-bis(diethoxyphosphorylmethyl)-1,4,7,10-tetrazacyclododecane

C18H42N4O6P2 — CID 14938693

IUPAC1,7-bis(diethoxyphosphorylmethyl)-1,4,7,10-tetrazacyclododecane
SMILESCCOP(=O)(CN1CCNCCN(CP(=O)(OCC)OCC)CCNCC1)OCC
InChIInChI=1S/C18H42N4O6P2/c1-5-25-29(23,26-6-2)17-21-13-9-19-11-15-22(16-12-20-10-14-21)18-30(24,27-7-3)28-8-4/h19-20H,5-18H2,1-4H3
InChIKeyCXIDSZOKIVMRPN-UHFFFAOYSA-N
MW472.50 g/mol
LogP2.23
Rot. Bonds12

About 1,7-bis(diethoxyphosphorylmethyl)-1,4,7,10-tetrazacyclododecane

1,7-bis(diethoxyphosphorylmethyl)-1,4,7,10-tetrazacyclododecane (PubChem CID 14938693) has the molecular formula C18H42N4O6P2 and a molecular weight of 472.50 g/mol. Its IUPAC name is 1,7-bis(diethoxyphosphorylmethyl)-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name1,7-bis(diethoxyphosphorylmethyl)-1,4,7,10-tetrazacyclododecane
PubChem CID14938693
Molecular FormulaC18H42N4O6P2
Molecular Weight472.50 g/mol
Exact Mass472.26
IUPAC Name1,7-bis(diethoxyphosphorylmethyl)-1,4,7,10-tetrazacyclododecane
SMILESCCOP(=O)(CN1CCNCCN(CP(=O)(OCC)OCC)CCNCC1)OCC
InChIInChI=1S/C18H42N4O6P2/c1-5-25-29(23,26-6-2)17-21-13-9-19-11-15-22(16-12-20-10-14-21)18-30(24,27-7-3)28-8-4/h19-20H,5-18H2,1-4H3
InChIKeyCXIDSZOKIVMRPN-UHFFFAOYSA-N
XLogP2.23
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-(diethoxyphosphorylmethyl)-1,5,9-triazacyclododecane
CID 15297442
1-(diethoxyphosphorylmethyl)azepane
CID 2251936
1-(3-diethoxyphosphorylpropyl)piperazine
CID 129245164
1-[2,2-bis(diethoxyphosphoryl)ethyl]piperazine
CID 54169151
1-(diethoxyphosphorylmethyl)-4-phenylpiperazine
CID 16727523
1-(2-dimethoxyphosphorylethyl)piperazine
CID 58928996
2-[4-[ethoxy(1,4,7,10-tetrazacyclododec-1-ylmethyl)phosphoryl]butyl]isoindole-1,3-dione
CID 59865445
2-amino-3-[4-(diethoxyphosphorylmethyl)phenyl]-1-piperazin-1-ylpropan-1-one
CID 174618701
ethyl 3-[7-(3-ethoxy-3-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoate
CID 132559455
4-(1-diethoxyphosphoryl-3-methylbut-2-en-2-yl)piperidine
CID 71661861
butan-2-yloxy-[(11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl)methyl]phosphinic acid
CID 87762157
piperazin-1-ylmethanethiol
CID 45087512

Frequently Asked Questions

What is the IUPAC name of 1,7-bis(diethoxyphosphorylmethyl)-1,4,7,10-tetrazacyclododecane?
The IUPAC name of 1,7-bis(diethoxyphosphorylmethyl)-1,4,7,10-tetrazacyclododecane (CID 14938693) is 1,7-bis(diethoxyphosphorylmethyl)-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 1,7-bis(diethoxyphosphorylmethyl)-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 1,7-bis(diethoxyphosphorylmethyl)-1,4,7,10-tetrazacyclododecane is CCOP(=O)(CN1CCNCCN(CP(=O)(OCC)OCC)CCNCC1)OCC.
What is the InChIKey of 1,7-bis(diethoxyphosphorylmethyl)-1,4,7,10-tetrazacyclododecane?
The InChIKey is CXIDSZOKIVMRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H42N4O6P2/c1-5-25-29(23,26-6-2)17-21-13-9-19-11-15-22(16-12-20-10-14-21)18-30(24,27-7-3)28-8-4/h19-20H,5-18H2,1-4H3.
What are the key properties of 1,7-bis(diethoxyphosphorylmethyl)-1,4,7,10-tetrazacyclododecane?
1,7-bis(diethoxyphosphorylmethyl)-1,4,7,10-tetrazacyclododecane has a molecular weight of 472.50 g/mol, XLogP of 2.23, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(diethoxyphosphorylmethyl)-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 14938693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).