(6aS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,11-diol;tetrazocine

C24H28N5O4+ — CID 174978679

IUPAC(6aS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,11-diol;tetrazocine
SMILESC1=C/N=N\N=N/C=C1.COc1ccc2c(c1O)-c1c(O)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3
InChIInChI=1S/C20H23NO4.C4H4N4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18;1-2-4-6-8-7-5-3-1/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23);1-4H/p+1/b;2-1?,3-1?,4-2?,5-3?,6-4?,7-5-,8-6-,8-7-/t13-;/m0./s1
InChIKeyPTLSJGDCYKTARV-KEGUNNAYSA-O
MW450.52 g/mol
LogP4.86
Rot. Bonds2

About (6aS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,11-diol;tetrazocine

(6aS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,11-diol;tetrazocine (PubChem CID 174978679) has the molecular formula C24H28N5O4+ and a molecular weight of 450.52 g/mol. Its IUPAC name is (6aS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,11-diol;tetrazocine.

Molecular Properties

Compound Name(6aS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,11-diol;tetrazocine
PubChem CID174978679
Molecular FormulaC24H28N5O4+
Molecular Weight450.52 g/mol
Exact Mass450.21
IUPAC Name(6aS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,11-diol;tetrazocine
SMILESC1=C/N=N\N=N/C=C1.COc1ccc2c(c1O)-c1c(O)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3
InChIInChI=1S/C20H23NO4.C4H4N4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18;1-2-4-6-8-7-5-3-1/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23);1-4H/p+1/b;2-1?,3-1?,4-2?,5-3?,6-4?,7-5-,8-6-,8-7-/t13-;/m0./s1
InChIKeyPTLSJGDCYKTARV-KEGUNNAYSA-O
XLogP4.86
TPSA108.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (6aS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,11-diol;tetrazocine with MolForge

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Related Compounds

(6aS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,11-diol chloride
CID 23149
(6aS)-2,11-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1-ol iodide
CID 15694680
(6aR)-1,2-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-10,11-diol
CID 163190058
(6R,6aS)-2,10-dimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,9-diol
CID 163189286
1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
CID 5320211
1-[(11-hydroxy-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-2-yl)oxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-11-ol
CID 101497864
(18S)-12-methoxy-17,17-dimethyl-4,6,10-trioxa-17-azoniahexacyclo[16.3.1.03,7.08,21.011,20.014,19]docosa-1,3(7),8(21),11,13,19-hexaene
CID 5321916
(6aS)-1,2,10-trimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-9-ol
CID 40580557
1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
CID 162973167
1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-3,11-diol
CID 14378685
(6aR)-10-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,11-diol
CID 6454271
(6aR)-1,2,3,10-tetramethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
CID 163036989

Frequently Asked Questions

What is the IUPAC name of (6aS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,11-diol;tetrazocine?
The IUPAC name of (6aS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,11-diol;tetrazocine (CID 174978679) is (6aS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,11-diol;tetrazocine.
What is the SMILES notation for (6aS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,11-diol;tetrazocine?
The canonical SMILES for (6aS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,11-diol;tetrazocine is C1=C/N=N\N=N/C=C1.COc1ccc2c(c1O)-c1c(O)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3.
What is the InChIKey of (6aS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,11-diol;tetrazocine?
The InChIKey is PTLSJGDCYKTARV-KEGUNNAYSA-O. The full InChI is InChI=1S/C20H23NO4.C4H4N4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18;1-2-4-6-8-7-5-3-1/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23);1-4H/p+1/b;2-1?,3-1?,4-2?,5-3?,6-4?,7-5-,8-6-,8-7-/t13-;/m0./s1.
What are the key properties of (6aS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,11-diol;tetrazocine?
(6aS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,11-diol;tetrazocine has a molecular weight of 450.52 g/mol, XLogP of 4.86, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,11-diol;tetrazocine is sourced from PubChem (CID 174978679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).