(1R,9S,17R)-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6-triene perchlorate

C16H22ClNO4 — CID 139057110

IUPAC(1R,9S,17R)-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6-triene perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc2c(c1)C[C@@H]1CCC[NH+]3CCC[C@H]2[C@@H]13
InChIInChI=1S/C16H21N.ClHO4/c1-2-7-14-12(5-1)11-13-6-3-9-17-10-4-8-15(14)16(13)17;2-1(3,4)5/h1-2,5,7,13,15-16H,3-4,6,8-11H2;(H,2,3,4,5)/t13-,15+,16+;/m0./s1
InChIKeyJXDLSDXMVACBET-QALYCTJVSA-N
MW327.81 g/mol
LogP-2.97
Rot. Bonds

About (1R,9S,17R)-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6-triene perchlorate

(1R,9S,17R)-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6-triene perchlorate (PubChem CID 139057110) has the molecular formula C16H22ClNO4 and a molecular weight of 327.81 g/mol. Its IUPAC name is (1R,9S,17R)-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6-triene perchlorate.

Molecular Properties

Compound Name(1R,9S,17R)-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6-triene perchlorate
PubChem CID139057110
Molecular FormulaC16H22ClNO4
Molecular Weight327.81 g/mol
Exact Mass327.12
IUPAC Name(1R,9S,17R)-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6-triene perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc2c(c1)C[C@@H]1CCC[NH+]3CCC[C@H]2[C@@H]13
InChIInChI=1S/C16H21N.ClHO4/c1-2-7-14-12(5-1)11-13-6-3-9-17-10-4-8-15(14)16(13)17;2-1(3,4)5/h1-2,5,7,13,15-16H,3-4,6,8-11H2;(H,2,3,4,5)/t13-,15+,16+;/m0./s1
InChIKeyJXDLSDXMVACBET-QALYCTJVSA-N
XLogP-2.97
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 5-2.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,9S,17R)-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6-triene perchlorate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,4,4a,9,9a-hexahydro-1H-fluorene
CID 519137
1,2,3,3a,4,8b-hexahydrocyclopenta[a]indene;ethane
CID 91488349
1,1a,6,6a-tetrahydrocyclopropa[a]indene;azane;hydrochloride
CID 67612457
1,1a,6,6a-tetrahydrocyclopropa[a]indene;azane;dihydrobromide
CID 70066114
(1S)-1-cyclopentyl-2,3-dihydro-1H-indene
CID 134946753
2,3,4,4a,9,9a-hexahydro-1H-fluoren-1-ylmethanol
CID 70621854
(4aR,9aR)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridin-1-ium;hydrochloride
CID 86625805
(2R,4S)-4-cyclohexyl-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 118729234
3,4,4a,9,9a,10-hexahydro-2H-anthracen-1-one
CID 14170207
3-propan-2-yl-2,3,4,4a,9,9a-hexahydro-1H-fluorene
CID 165374450
1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidin-1-ium chloride
CID 139123998
1,3,3a,4,5,9b-hexahydrocyclopenta[a]naphthalen-2-one
CID 19347400

Frequently Asked Questions

What is the IUPAC name of (1R,9S,17R)-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6-triene perchlorate?
The IUPAC name of (1R,9S,17R)-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6-triene perchlorate (CID 139057110) is (1R,9S,17R)-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6-triene perchlorate.
What is the SMILES notation for (1R,9S,17R)-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6-triene perchlorate?
The canonical SMILES for (1R,9S,17R)-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6-triene perchlorate is [O-][Cl+3]([O-])([O-])[O-].c1ccc2c(c1)C[C@@H]1CCC[NH+]3CCC[C@H]2[C@@H]13.
What is the InChIKey of (1R,9S,17R)-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6-triene perchlorate?
The InChIKey is JXDLSDXMVACBET-QALYCTJVSA-N. The full InChI is InChI=1S/C16H21N.ClHO4/c1-2-7-14-12(5-1)11-13-6-3-9-17-10-4-8-15(14)16(13)17;2-1(3,4)5/h1-2,5,7,13,15-16H,3-4,6,8-11H2;(H,2,3,4,5)/t13-,15+,16+;/m0./s1.
What are the key properties of (1R,9S,17R)-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6-triene perchlorate?
(1R,9S,17R)-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6-triene perchlorate has a molecular weight of 327.81 g/mol, XLogP of -2.97, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,17R)-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6-triene perchlorate is sourced from PubChem (CID 139057110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).