9-[3-(dimethylamino)propyl]-1,2,3,4,9,10-hexahydroanthracene-2,3,4a,9a-tetrol

C19H29NO4 — CID 12805664

IUPAC9-[3-(dimethylamino)propyl]-1,2,3,4,9,10-hexahydroanthracene-2,3,4a,9a-tetrol
SMILESCN(C)CCCC1c2ccccc2CC2(O)CC(O)C(O)CC12O
InChIInChI=1S/C19H29NO4/c1-20(2)9-5-8-15-14-7-4-3-6-13(14)10-18(23)11-16(21)17(22)12-19(15,18)24/h3-4,6-7,15-17,21-24H,5,8-12H2,1-2H3
InChIKeyPJODTZGBERKUIL-UHFFFAOYSA-N
MW335.44 g/mol
LogP0.65
Rot. Bonds4

About 9-[3-(dimethylamino)propyl]-1,2,3,4,9,10-hexahydroanthracene-2,3,4a,9a-tetrol

9-[3-(dimethylamino)propyl]-1,2,3,4,9,10-hexahydroanthracene-2,3,4a,9a-tetrol (PubChem CID 12805664) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is 9-[3-(dimethylamino)propyl]-1,2,3,4,9,10-hexahydroanthracene-2,3,4a,9a-tetrol.

Molecular Properties

Compound Name9-[3-(dimethylamino)propyl]-1,2,3,4,9,10-hexahydroanthracene-2,3,4a,9a-tetrol
PubChem CID12805664
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name9-[3-(dimethylamino)propyl]-1,2,3,4,9,10-hexahydroanthracene-2,3,4a,9a-tetrol
SMILESCN(C)CCCC1c2ccccc2CC2(O)CC(O)C(O)CC12O
InChIInChI=1S/C19H29NO4/c1-20(2)9-5-8-15-14-7-4-3-6-13(14)10-18(23)11-16(21)17(22)12-19(15,18)24/h3-4,6-7,15-17,21-24H,5,8-12H2,1-2H3
InChIKeyPJODTZGBERKUIL-UHFFFAOYSA-N
XLogP0.65
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(dimethylamino)propyl]-1,2,3,4,9,10-hexahydroanthracene-2,3,4a,9a-tetrol?
The IUPAC name of 9-[3-(dimethylamino)propyl]-1,2,3,4,9,10-hexahydroanthracene-2,3,4a,9a-tetrol (CID 12805664) is 9-[3-(dimethylamino)propyl]-1,2,3,4,9,10-hexahydroanthracene-2,3,4a,9a-tetrol.
What is the SMILES notation for 9-[3-(dimethylamino)propyl]-1,2,3,4,9,10-hexahydroanthracene-2,3,4a,9a-tetrol?
The canonical SMILES for 9-[3-(dimethylamino)propyl]-1,2,3,4,9,10-hexahydroanthracene-2,3,4a,9a-tetrol is CN(C)CCCC1c2ccccc2CC2(O)CC(O)C(O)CC12O.
What is the InChIKey of 9-[3-(dimethylamino)propyl]-1,2,3,4,9,10-hexahydroanthracene-2,3,4a,9a-tetrol?
The InChIKey is PJODTZGBERKUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4/c1-20(2)9-5-8-15-14-7-4-3-6-13(14)10-18(23)11-16(21)17(22)12-19(15,18)24/h3-4,6-7,15-17,21-24H,5,8-12H2,1-2H3.
What are the key properties of 9-[3-(dimethylamino)propyl]-1,2,3,4,9,10-hexahydroanthracene-2,3,4a,9a-tetrol?
9-[3-(dimethylamino)propyl]-1,2,3,4,9,10-hexahydroanthracene-2,3,4a,9a-tetrol has a molecular weight of 335.44 g/mol, XLogP of 0.65, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(dimethylamino)propyl]-1,2,3,4,9,10-hexahydroanthracene-2,3,4a,9a-tetrol is sourced from PubChem (CID 12805664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).