2-[4-[ethoxy(1,4,7,10-tetrazacyclododec-1-ylmethyl)phosphoryl]butyl]isoindole-1,3-dione

C23H38N5O4P — CID 59865445

IUPAC2-[4-[ethoxy(1,4,7,10-tetrazacyclododec-1-ylmethyl)phosphoryl]butyl]isoindole-1,3-dione
SMILESCCOP(=O)(CCCCN1C(=O)c2ccccc2C1=O)CN1CCNCCNCCNCC1
InChIInChI=1S/C23H38N5O4P/c1-2-32-33(31,19-27-16-13-25-11-9-24-10-12-26-14-17-27)18-6-5-15-28-22(29)20-7-3-4-8-21(20)23(28)30/h3-4,7-8,24-26H,2,5-6,9-19H2,1H3
InChIKeyUYVXOKAPSUSKKV-UHFFFAOYSA-N
MW479.56 g/mol
LogP1.42
Rot. Bonds9

About 2-[4-[ethoxy(1,4,7,10-tetrazacyclododec-1-ylmethyl)phosphoryl]butyl]isoindole-1,3-dione

2-[4-[ethoxy(1,4,7,10-tetrazacyclododec-1-ylmethyl)phosphoryl]butyl]isoindole-1,3-dione (PubChem CID 59865445) has the molecular formula C23H38N5O4P and a molecular weight of 479.56 g/mol. Its IUPAC name is 2-[4-[ethoxy(1,4,7,10-tetrazacyclododec-1-ylmethyl)phosphoryl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[ethoxy(1,4,7,10-tetrazacyclododec-1-ylmethyl)phosphoryl]butyl]isoindole-1,3-dione
PubChem CID59865445
Molecular FormulaC23H38N5O4P
Molecular Weight479.56 g/mol
Exact Mass479.27
IUPAC Name2-[4-[ethoxy(1,4,7,10-tetrazacyclododec-1-ylmethyl)phosphoryl]butyl]isoindole-1,3-dione
SMILESCCOP(=O)(CCCCN1C(=O)c2ccccc2C1=O)CN1CCNCCNCCNCC1
InChIInChI=1S/C23H38N5O4P/c1-2-32-33(31,19-27-16-13-25-11-9-24-10-12-26-14-17-27)18-6-5-15-28-22(29)20-7-3-4-8-21(20)23(28)30/h3-4,7-8,24-26H,2,5-6,9-19H2,1H3
InChIKeyUYVXOKAPSUSKKV-UHFFFAOYSA-N
XLogP1.42
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[ethoxy(1,4,7,10-tetrazacyclododec-1-ylmethyl)phosphoryl]butyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-(12-diethoxyphosphoryldodecyl)isoindole-1,3-dione
CID 86653412
2-[5-[(3-chloro-2-hydroxypropyl)-ethoxyphosphoryl]pentyl]isoindole-1,3-dione
CID 21065212
2-(4-dimethylphosphorylbutyl)isoindole-1,3-dione
CID 10084995
2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl-methylphosphoryl]oxybutyl]isoindole-1,3-dione
CID 11869157
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea
CID 108889439
2-[2-[chloro(ethoxy)phosphoryl]ethyl]isoindole-1,3-dione
CID 102021164
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
12-(1,3-dioxoisoindol-2-yl)dodecylphosphonic acid
CID 67078811
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-piperazin-1-ylethyl)urea
CID 108874901
2-(4-diethoxyphosphinothioylsulfanylbutyl)isoindole-1,3-dione
CID 25131241
benzyl 5-(1,3-dioxoisoindol-2-yl)-2-[4-(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
CID 143202833
11-(1,3-dioxoisoindol-2-yl)undecyl-[hydroxy(methyl)phosphoryl]oxyphosphinic acid
CID 91175779

Frequently Asked Questions

What is the IUPAC name of 2-[4-[ethoxy(1,4,7,10-tetrazacyclododec-1-ylmethyl)phosphoryl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[ethoxy(1,4,7,10-tetrazacyclododec-1-ylmethyl)phosphoryl]butyl]isoindole-1,3-dione (CID 59865445) is 2-[4-[ethoxy(1,4,7,10-tetrazacyclododec-1-ylmethyl)phosphoryl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[ethoxy(1,4,7,10-tetrazacyclododec-1-ylmethyl)phosphoryl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[ethoxy(1,4,7,10-tetrazacyclododec-1-ylmethyl)phosphoryl]butyl]isoindole-1,3-dione is CCOP(=O)(CCCCN1C(=O)c2ccccc2C1=O)CN1CCNCCNCCNCC1.
What is the InChIKey of 2-[4-[ethoxy(1,4,7,10-tetrazacyclododec-1-ylmethyl)phosphoryl]butyl]isoindole-1,3-dione?
The InChIKey is UYVXOKAPSUSKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N5O4P/c1-2-32-33(31,19-27-16-13-25-11-9-24-10-12-26-14-17-27)18-6-5-15-28-22(29)20-7-3-4-8-21(20)23(28)30/h3-4,7-8,24-26H,2,5-6,9-19H2,1H3.
What are the key properties of 2-[4-[ethoxy(1,4,7,10-tetrazacyclododec-1-ylmethyl)phosphoryl]butyl]isoindole-1,3-dione?
2-[4-[ethoxy(1,4,7,10-tetrazacyclododec-1-ylmethyl)phosphoryl]butyl]isoindole-1,3-dione has a molecular weight of 479.56 g/mol, XLogP of 1.42, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[ethoxy(1,4,7,10-tetrazacyclododec-1-ylmethyl)phosphoryl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 59865445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).