CID 91805446

C22H25BNO6+ — CID 91805446

IUPAC—
SMILES[B][N+]1(C)CCc2cc3c(c(OC)c2[C@@H]1C1OCc2c1ccc(OC)c2OC)OCO3
InChIInChI=1S/C22H25BNO6/c1-24(23)8-7-12-9-16-21(30-11-29-16)22(27-4)17(12)18(24)20-13-5-6-15(25-2)19(26-3)14(13)10-28-20/h5-6,9,18,20H,7-8,10-11H2,1-4H3/q+1/t18-,20?,24?/m1/s1
InChIKeyBTUPWDJKDWDWAM-NWKXHEKXSA-N
MW410.26 g/mol
LogP2.84
Rot. Bonds4

About CID 91805446

CID 91805446 (PubChem CID 91805446) has the molecular formula C22H25BNO6+ and a molecular weight of 410.26 g/mol.

Molecular Properties

Compound NameCID 91805446
PubChem CID91805446
Molecular FormulaC22H25BNO6+
Molecular Weight410.26 g/mol
Exact Mass410.18
IUPAC Name—
SMILES[B][N+]1(C)CCc2cc3c(c(OC)c2[C@@H]1C1OCc2c1ccc(OC)c2OC)OCO3
InChIInChI=1S/C22H25BNO6/c1-24(23)8-7-12-9-16-21(30-11-29-16)22(27-4)17(12)18(24)20-13-5-6-15(25-2)19(26-3)14(13)10-28-20/h5-6,9,18,20H,7-8,10-11H2,1-4H3/q+1/t18-,20?,24?/m1/s1
InChIKeyBTUPWDJKDWDWAM-NWKXHEKXSA-N
XLogP2.84
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.26
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3H-2-benzofuran-1-one iodide
CID 11364936
phenyl (5R)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate
CID 71506452
1-[(5R)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-2-phenylethanone
CID 71506266
(5R)-N-(4-chlorophenyl)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carbothioamide
CID 71504081
16,17-dimethoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene-3,21-diol
CID 121478775
(5R)-5-[(1S)-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-4-methoxy-N-pentyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide
CID 71506456
CID 158150328
CID 158150328
[(1R,13S,21S)-3-hydroxy-16,17-dimethoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-21-yl] acetate
CID 171904450
(3-hydroxy-16,17-dimethoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-21-yl) acetate
CID 121478772
CID 158899078
CID 158899078
5-indol-1-yl-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
CID 15549569
(12S,13S)-15,16-dimethoxy-11-methyl-11-oxido-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-13-ol
CID 163184421

Frequently Asked Questions

What is the IUPAC name of CID 91805446?
The IUPAC name of CID 91805446 (CID 91805446) is not available.
What is the SMILES notation for CID 91805446?
The canonical SMILES for CID 91805446 is [B][N+]1(C)CCc2cc3c(c(OC)c2[C@@H]1C1OCc2c1ccc(OC)c2OC)OCO3.
What is the InChIKey of CID 91805446?
The InChIKey is BTUPWDJKDWDWAM-NWKXHEKXSA-N. The full InChI is InChI=1S/C22H25BNO6/c1-24(23)8-7-12-9-16-21(30-11-29-16)22(27-4)17(12)18(24)20-13-5-6-15(25-2)19(26-3)14(13)10-28-20/h5-6,9,18,20H,7-8,10-11H2,1-4H3/q+1/t18-,20?,24?/m1/s1.
What are the key properties of CID 91805446?
CID 91805446 has a molecular weight of 410.26 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91805446 is sourced from PubChem (CID 91805446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).