2,3,7,8-tetramethoxy-5-methyl-1-pyridin-3-ylbenzo[c]phenanthridin-5-ium chloride

C27H25ClN2O4 — CID 71450610

IUPAC2,3,7,8-tetramethoxy-5-methyl-1-pyridin-3-ylbenzo[c]phenanthridin-5-ium chloride
SMILESCOc1cc2c(ccc3c4ccc(OC)c(OC)c4c[n+](C)c23)c(-c2cccnc2)c1OC.[Cl-]
InChIInChI=1S/C27H25N2O4.ClH/c1-29-15-21-17(10-11-22(30-2)26(21)32-4)19-9-8-18-20(25(19)29)13-23(31-3)27(33-5)24(18)16-7-6-12-28-14-16;/h6-15H,1-5H3;1H/q+1;/p-1
InChIKeyLTMQLZNLNFFQLT-UHFFFAOYSA-M
MW476.96 g/mol
LogP2.07
Rot. Bonds5

About 2,3,7,8-tetramethoxy-5-methyl-1-pyridin-3-ylbenzo[c]phenanthridin-5-ium chloride

2,3,7,8-tetramethoxy-5-methyl-1-pyridin-3-ylbenzo[c]phenanthridin-5-ium chloride (PubChem CID 71450610) has the molecular formula C27H25ClN2O4 and a molecular weight of 476.96 g/mol. Its IUPAC name is 2,3,7,8-tetramethoxy-5-methyl-1-pyridin-3-ylbenzo[c]phenanthridin-5-ium chloride.

Molecular Properties

Compound Name2,3,7,8-tetramethoxy-5-methyl-1-pyridin-3-ylbenzo[c]phenanthridin-5-ium chloride
PubChem CID71450610
Molecular FormulaC27H25ClN2O4
Molecular Weight476.96 g/mol
Exact Mass476.15
IUPAC Name2,3,7,8-tetramethoxy-5-methyl-1-pyridin-3-ylbenzo[c]phenanthridin-5-ium chloride
SMILESCOc1cc2c(ccc3c4ccc(OC)c(OC)c4c[n+](C)c23)c(-c2cccnc2)c1OC.[Cl-]
InChIInChI=1S/C27H25N2O4.ClH/c1-29-15-21-17(10-11-22(30-2)26(21)32-4)19-9-8-18-20(25(19)29)13-23(31-3)27(33-5)24(18)16-7-6-12-28-14-16;/h6-15H,1-5H3;1H/q+1;/p-1
InChIKeyLTMQLZNLNFFQLT-UHFFFAOYSA-M
XLogP2.07
TPSA53.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2,3,7,8-tetramethoxy-5-methyl-1-pyridin-3-ylbenzo[c]phenanthridin-5-ium chloride?
The IUPAC name of 2,3,7,8-tetramethoxy-5-methyl-1-pyridin-3-ylbenzo[c]phenanthridin-5-ium chloride (CID 71450610) is 2,3,7,8-tetramethoxy-5-methyl-1-pyridin-3-ylbenzo[c]phenanthridin-5-ium chloride.
What is the SMILES notation for 2,3,7,8-tetramethoxy-5-methyl-1-pyridin-3-ylbenzo[c]phenanthridin-5-ium chloride?
The canonical SMILES for 2,3,7,8-tetramethoxy-5-methyl-1-pyridin-3-ylbenzo[c]phenanthridin-5-ium chloride is COc1cc2c(ccc3c4ccc(OC)c(OC)c4c[n+](C)c23)c(-c2cccnc2)c1OC.[Cl-].
What is the InChIKey of 2,3,7,8-tetramethoxy-5-methyl-1-pyridin-3-ylbenzo[c]phenanthridin-5-ium chloride?
The InChIKey is LTMQLZNLNFFQLT-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H25N2O4.ClH/c1-29-15-21-17(10-11-22(30-2)26(21)32-4)19-9-8-18-20(25(19)29)13-23(31-3)27(33-5)24(18)16-7-6-12-28-14-16;/h6-15H,1-5H3;1H/q+1;/p-1.
What are the key properties of 2,3,7,8-tetramethoxy-5-methyl-1-pyridin-3-ylbenzo[c]phenanthridin-5-ium chloride?
2,3,7,8-tetramethoxy-5-methyl-1-pyridin-3-ylbenzo[c]phenanthridin-5-ium chloride has a molecular weight of 476.96 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8-tetramethoxy-5-methyl-1-pyridin-3-ylbenzo[c]phenanthridin-5-ium chloride is sourced from PubChem (CID 71450610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).