3-[2-(dimethylamino)ethyl-methylamino]-1-[2-[2-[3-[2-(dimethylamino)ethyl-methylamino]-2,5-dihydroxypyrrol-1-yl]ethoxy]ethyl]pyrrole-2,5-diol

C22H40N6O5 — CID 91017218

IUPAC3-[2-(dimethylamino)ethyl-methylamino]-1-[2-[2-[3-[2-(dimethylamino)ethyl-methylamino]-2,5-dihydroxypyrrol-1-yl]ethoxy]ethyl]pyrrole-2,5-diol
SMILESCN(C)CCN(C)c1cc(O)n(CCOCCn2c(O)cc(N(C)CCN(C)C)c2O)c1O
InChIInChI=1S/C22H40N6O5/c1-23(2)7-9-25(5)17-15-19(29)27(21(17)31)11-13-33-14-12-28-20(30)16-18(22(28)32)26(6)10-8-24(3)4/h15-16,29-32H,7-14H2,1-6H3
InChIKeyARQGWNMVDQLXBQ-UHFFFAOYSA-N
MW468.60 g/mol
LogP0.82
Rot. Bonds14

About 3-[2-(dimethylamino)ethyl-methylamino]-1-[2-[2-[3-[2-(dimethylamino)ethyl-methylamino]-2,5-dihydroxypyrrol-1-yl]ethoxy]ethyl]pyrrole-2,5-diol

3-[2-(dimethylamino)ethyl-methylamino]-1-[2-[2-[3-[2-(dimethylamino)ethyl-methylamino]-2,5-dihydroxypyrrol-1-yl]ethoxy]ethyl]pyrrole-2,5-diol (PubChem CID 91017218) has the molecular formula C22H40N6O5 and a molecular weight of 468.60 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl-methylamino]-1-[2-[2-[3-[2-(dimethylamino)ethyl-methylamino]-2,5-dihydroxypyrrol-1-yl]ethoxy]ethyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl-methylamino]-1-[2-[2-[3-[2-(dimethylamino)ethyl-methylamino]-2,5-dihydroxypyrrol-1-yl]ethoxy]ethyl]pyrrole-2,5-diol
PubChem CID91017218
Molecular FormulaC22H40N6O5
Molecular Weight468.60 g/mol
Exact Mass468.31
IUPAC Name3-[2-(dimethylamino)ethyl-methylamino]-1-[2-[2-[3-[2-(dimethylamino)ethyl-methylamino]-2,5-dihydroxypyrrol-1-yl]ethoxy]ethyl]pyrrole-2,5-diol
SMILESCN(C)CCN(C)c1cc(O)n(CCOCCn2c(O)cc(N(C)CCN(C)C)c2O)c1O
InChIInChI=1S/C22H40N6O5/c1-23(2)7-9-25(5)17-15-19(29)27(21(17)31)11-13-33-14-12-28-20(30)16-18(22(28)32)26(6)10-8-24(3)4/h15-16,29-32H,7-14H2,1-6H3
InChIKeyARQGWNMVDQLXBQ-UHFFFAOYSA-N
XLogP0.82
TPSA112.97 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl-methylamino]-1-[2-[2-[3-[2-(dimethylamino)ethyl-methylamino]-2,5-dihydroxypyrrol-1-yl]ethoxy]ethyl]pyrrole-2,5-diol?
The IUPAC name of 3-[2-(dimethylamino)ethyl-methylamino]-1-[2-[2-[3-[2-(dimethylamino)ethyl-methylamino]-2,5-dihydroxypyrrol-1-yl]ethoxy]ethyl]pyrrole-2,5-diol (CID 91017218) is 3-[2-(dimethylamino)ethyl-methylamino]-1-[2-[2-[3-[2-(dimethylamino)ethyl-methylamino]-2,5-dihydroxypyrrol-1-yl]ethoxy]ethyl]pyrrole-2,5-diol.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl-methylamino]-1-[2-[2-[3-[2-(dimethylamino)ethyl-methylamino]-2,5-dihydroxypyrrol-1-yl]ethoxy]ethyl]pyrrole-2,5-diol?
The canonical SMILES for 3-[2-(dimethylamino)ethyl-methylamino]-1-[2-[2-[3-[2-(dimethylamino)ethyl-methylamino]-2,5-dihydroxypyrrol-1-yl]ethoxy]ethyl]pyrrole-2,5-diol is CN(C)CCN(C)c1cc(O)n(CCOCCn2c(O)cc(N(C)CCN(C)C)c2O)c1O.
What is the InChIKey of 3-[2-(dimethylamino)ethyl-methylamino]-1-[2-[2-[3-[2-(dimethylamino)ethyl-methylamino]-2,5-dihydroxypyrrol-1-yl]ethoxy]ethyl]pyrrole-2,5-diol?
The InChIKey is ARQGWNMVDQLXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N6O5/c1-23(2)7-9-25(5)17-15-19(29)27(21(17)31)11-13-33-14-12-28-20(30)16-18(22(28)32)26(6)10-8-24(3)4/h15-16,29-32H,7-14H2,1-6H3.
What are the key properties of 3-[2-(dimethylamino)ethyl-methylamino]-1-[2-[2-[3-[2-(dimethylamino)ethyl-methylamino]-2,5-dihydroxypyrrol-1-yl]ethoxy]ethyl]pyrrole-2,5-diol?
3-[2-(dimethylamino)ethyl-methylamino]-1-[2-[2-[3-[2-(dimethylamino)ethyl-methylamino]-2,5-dihydroxypyrrol-1-yl]ethoxy]ethyl]pyrrole-2,5-diol has a molecular weight of 468.60 g/mol, XLogP of 0.82, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl-methylamino]-1-[2-[2-[3-[2-(dimethylamino)ethyl-methylamino]-2,5-dihydroxypyrrol-1-yl]ethoxy]ethyl]pyrrole-2,5-diol is sourced from PubChem (CID 91017218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).