5-methylbenzo[c]phenanthridin-5-ium-2,3,7,8-tetrol

C18H14NO4+ — CID 25138382

IUPAC5-methylbenzo[c]phenanthridin-5-ium-2,3,7,8-tetrol
SMILESC[n+]1cc2c(O)c(O)ccc2c2ccc3cc(O)c(O)cc3c21
InChIInChI=1S/C18H13NO4/c1-19-8-13-10(4-5-14(20)18(13)23)11-3-2-9-6-15(21)16(22)7-12(9)17(11)19/h2-8H,1H3,(H3,20,21,22,23)/p+1
InChIKeyPESFOXRZSOTTCW-UHFFFAOYSA-O
MW308.31 g/mol
LogP2.79
Rot. Bonds

About 5-methylbenzo[c]phenanthridin-5-ium-2,3,7,8-tetrol

5-methylbenzo[c]phenanthridin-5-ium-2,3,7,8-tetrol (PubChem CID 25138382) has the molecular formula C18H14NO4+ and a molecular weight of 308.31 g/mol. Its IUPAC name is 5-methylbenzo[c]phenanthridin-5-ium-2,3,7,8-tetrol.

Molecular Properties

Compound Name5-methylbenzo[c]phenanthridin-5-ium-2,3,7,8-tetrol
PubChem CID25138382
Molecular FormulaC18H14NO4+
Molecular Weight308.31 g/mol
Exact Mass308.09
IUPAC Name5-methylbenzo[c]phenanthridin-5-ium-2,3,7,8-tetrol
SMILESC[n+]1cc2c(O)c(O)ccc2c2ccc3cc(O)c(O)cc3c21
InChIInChI=1S/C18H13NO4/c1-19-8-13-10(4-5-14(20)18(13)23)11-3-2-9-6-15(21)16(22)7-12(9)17(11)19/h2-8H,1H3,(H3,20,21,22,23)/p+1
InChIKeyPESFOXRZSOTTCW-UHFFFAOYSA-O
XLogP2.79
TPSA84.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Jatrorrhizine
CID 72323
Papaveroline
CID 5459346
Benzophenanthridinium
CID 69947340
Fagaridine
CID 177893
Stepharanine
CID 10358881
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CID 179640

Frequently Asked Questions

What is the IUPAC name of 5-methylbenzo[c]phenanthridin-5-ium-2,3,7,8-tetrol?
The IUPAC name of 5-methylbenzo[c]phenanthridin-5-ium-2,3,7,8-tetrol (CID 25138382) is 5-methylbenzo[c]phenanthridin-5-ium-2,3,7,8-tetrol.
What is the SMILES notation for 5-methylbenzo[c]phenanthridin-5-ium-2,3,7,8-tetrol?
The canonical SMILES for 5-methylbenzo[c]phenanthridin-5-ium-2,3,7,8-tetrol is C[n+]1cc2c(O)c(O)ccc2c2ccc3cc(O)c(O)cc3c21.
What is the InChIKey of 5-methylbenzo[c]phenanthridin-5-ium-2,3,7,8-tetrol?
The InChIKey is PESFOXRZSOTTCW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H13NO4/c1-19-8-13-10(4-5-14(20)18(13)23)11-3-2-9-6-15(21)16(22)7-12(9)17(11)19/h2-8H,1H3,(H3,20,21,22,23)/p+1.
What are the key properties of 5-methylbenzo[c]phenanthridin-5-ium-2,3,7,8-tetrol?
5-methylbenzo[c]phenanthridin-5-ium-2,3,7,8-tetrol has a molecular weight of 308.31 g/mol, XLogP of 2.79, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylbenzo[c]phenanthridin-5-ium-2,3,7,8-tetrol is sourced from PubChem (CID 25138382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).