7,8-dimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2,3-diol chloride

C20H18ClNO4 — CID 25164618

IUPAC7,8-dimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2,3-diol chloride
SMILESCOc1ccc2c(c[n+](C)c3c4cc(O)c(O)cc4ccc23)c1OC.[Cl-]
InChIInChI=1S/C20H17NO4.ClH/c1-21-10-15-12(6-7-18(24-2)20(15)25-3)13-5-4-11-8-16(22)17(23)9-14(11)19(13)21;/h4-10,23H,1-3H3;1H
InChIKeyLBNLQYBVYOXOON-UHFFFAOYSA-N
MW371.82 g/mol
LogP0.40
Rot. Bonds2

About 7,8-dimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2,3-diol chloride

7,8-dimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2,3-diol chloride (PubChem CID 25164618) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is 7,8-dimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2,3-diol chloride.

Molecular Properties

Compound Name7,8-dimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2,3-diol chloride
PubChem CID25164618
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Name7,8-dimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2,3-diol chloride
SMILESCOc1ccc2c(c[n+](C)c3c4cc(O)c(O)cc4ccc23)c1OC.[Cl-]
InChIInChI=1S/C20H17NO4.ClH/c1-21-10-15-12(6-7-18(24-2)20(15)25-3)13-5-4-11-8-16(22)17(23)9-14(11)19(13)21;/h4-10,23H,1-3H3;1H
InChIKeyLBNLQYBVYOXOON-UHFFFAOYSA-N
XLogP0.40
TPSA62.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 50.40
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2,3-diol chloride?
The IUPAC name of 7,8-dimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2,3-diol chloride (CID 25164618) is 7,8-dimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2,3-diol chloride.
What is the SMILES notation for 7,8-dimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2,3-diol chloride?
The canonical SMILES for 7,8-dimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2,3-diol chloride is COc1ccc2c(c[n+](C)c3c4cc(O)c(O)cc4ccc23)c1OC.[Cl-].
What is the InChIKey of 7,8-dimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2,3-diol chloride?
The InChIKey is LBNLQYBVYOXOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4.ClH/c1-21-10-15-12(6-7-18(24-2)20(15)25-3)13-5-4-11-8-16(22)17(23)9-14(11)19(13)21;/h4-10,23H,1-3H3;1H.
What are the key properties of 7,8-dimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2,3-diol chloride?
7,8-dimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2,3-diol chloride has a molecular weight of 371.82 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2,3-diol chloride is sourced from PubChem (CID 25164618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).