4-(diethylamino)-1-[7-[4-(diethylamino)-1-hydroxybutyl]-9H-xanthen-2-yl]butan-1-ol

C29H44N2O3 — CID 515406

IUPAC4-(diethylamino)-1-[7-[4-(diethylamino)-1-hydroxybutyl]-9H-xanthen-2-yl]butan-1-ol
SMILESCCN(CC)CCCC(O)c1ccc2c(c1)Cc1cc(C(O)CCCN(CC)CC)ccc1O2
InChIInChI=1S/C29H44N2O3/c1-5-30(6-2)17-9-11-26(32)22-13-15-28-24(19-22)21-25-20-23(14-16-29(25)34-28)27(33)12-10-18-31(7-3)8-4/h13-16,19-20,26-27,32-33H,5-12,17-18,21H2,1-4H3
InChIKeyNZOGXYXZDARZTL-UHFFFAOYSA-N
MW468.68 g/mol
LogP5.69
Rot. Bonds14

About 4-(diethylamino)-1-[7-[4-(diethylamino)-1-hydroxybutyl]-9H-xanthen-2-yl]butan-1-ol

4-(diethylamino)-1-[7-[4-(diethylamino)-1-hydroxybutyl]-9H-xanthen-2-yl]butan-1-ol (PubChem CID 515406) has the molecular formula C29H44N2O3 and a molecular weight of 468.68 g/mol. Its IUPAC name is 4-(diethylamino)-1-[7-[4-(diethylamino)-1-hydroxybutyl]-9H-xanthen-2-yl]butan-1-ol.

Molecular Properties

Compound Name4-(diethylamino)-1-[7-[4-(diethylamino)-1-hydroxybutyl]-9H-xanthen-2-yl]butan-1-ol
PubChem CID515406
Molecular FormulaC29H44N2O3
Molecular Weight468.68 g/mol
Exact Mass468.34
IUPAC Name4-(diethylamino)-1-[7-[4-(diethylamino)-1-hydroxybutyl]-9H-xanthen-2-yl]butan-1-ol
SMILESCCN(CC)CCCC(O)c1ccc2c(c1)Cc1cc(C(O)CCCN(CC)CC)ccc1O2
InChIInChI=1S/C29H44N2O3/c1-5-30(6-2)17-9-11-26(32)22-13-15-28-24(19-22)21-25-20-23(14-16-29(25)34-28)27(33)12-10-18-31(7-3)8-4/h13-16,19-20,26-27,32-33H,5-12,17-18,21H2,1-4H3
InChIKeyNZOGXYXZDARZTL-UHFFFAOYSA-N
XLogP5.69
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-1-[7-[4-(diethylamino)-1-hydroxybutyl]-9H-xanthen-2-yl]butan-1-ol?
The IUPAC name of 4-(diethylamino)-1-[7-[4-(diethylamino)-1-hydroxybutyl]-9H-xanthen-2-yl]butan-1-ol (CID 515406) is 4-(diethylamino)-1-[7-[4-(diethylamino)-1-hydroxybutyl]-9H-xanthen-2-yl]butan-1-ol.
What is the SMILES notation for 4-(diethylamino)-1-[7-[4-(diethylamino)-1-hydroxybutyl]-9H-xanthen-2-yl]butan-1-ol?
The canonical SMILES for 4-(diethylamino)-1-[7-[4-(diethylamino)-1-hydroxybutyl]-9H-xanthen-2-yl]butan-1-ol is CCN(CC)CCCC(O)c1ccc2c(c1)Cc1cc(C(O)CCCN(CC)CC)ccc1O2.
What is the InChIKey of 4-(diethylamino)-1-[7-[4-(diethylamino)-1-hydroxybutyl]-9H-xanthen-2-yl]butan-1-ol?
The InChIKey is NZOGXYXZDARZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O3/c1-5-30(6-2)17-9-11-26(32)22-13-15-28-24(19-22)21-25-20-23(14-16-29(25)34-28)27(33)12-10-18-31(7-3)8-4/h13-16,19-20,26-27,32-33H,5-12,17-18,21H2,1-4H3.
What are the key properties of 4-(diethylamino)-1-[7-[4-(diethylamino)-1-hydroxybutyl]-9H-xanthen-2-yl]butan-1-ol?
4-(diethylamino)-1-[7-[4-(diethylamino)-1-hydroxybutyl]-9H-xanthen-2-yl]butan-1-ol has a molecular weight of 468.68 g/mol, XLogP of 5.69, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-1-[7-[4-(diethylamino)-1-hydroxybutyl]-9H-xanthen-2-yl]butan-1-ol is sourced from PubChem (CID 515406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).