(2,3-dimethoxy-5-methyl-1-phenyl-7-propan-2-yloxybenzo[c]phenanthridin-5-ium-8-yl)methanol

C30H30NO4+ — CID 58064918

IUPAC(2,3-dimethoxy-5-methyl-1-phenyl-7-propan-2-yloxybenzo[c]phenanthridin-5-ium-8-yl)methanol
SMILESCOc1cc2c(ccc3c4ccc(CO)c(OC(C)C)c4c[n+](C)c23)c(-c2ccccc2)c1OC
InChIInChI=1S/C30H30NO4/c1-18(2)35-29-20(17-32)11-12-21-23-14-13-22-24(28(23)31(3)16-25(21)29)15-26(33-4)30(34-5)27(22)19-9-7-6-8-10-19/h6-16,18,32H,17H2,1-5H3/q+1
InChIKeyGZUWMZIMQQOJGQ-UHFFFAOYSA-N
MW468.57 g/mol
LogP5.93
Rot. Bonds6

About (2,3-dimethoxy-5-methyl-1-phenyl-7-propan-2-yloxybenzo[c]phenanthridin-5-ium-8-yl)methanol

(2,3-dimethoxy-5-methyl-1-phenyl-7-propan-2-yloxybenzo[c]phenanthridin-5-ium-8-yl)methanol (PubChem CID 58064918) has the molecular formula C30H30NO4+ and a molecular weight of 468.57 g/mol. Its IUPAC name is (2,3-dimethoxy-5-methyl-1-phenyl-7-propan-2-yloxybenzo[c]phenanthridin-5-ium-8-yl)methanol.

Molecular Properties

Compound Name(2,3-dimethoxy-5-methyl-1-phenyl-7-propan-2-yloxybenzo[c]phenanthridin-5-ium-8-yl)methanol
PubChem CID58064918
Molecular FormulaC30H30NO4+
Molecular Weight468.57 g/mol
Exact Mass468.22
IUPAC Name(2,3-dimethoxy-5-methyl-1-phenyl-7-propan-2-yloxybenzo[c]phenanthridin-5-ium-8-yl)methanol
SMILESCOc1cc2c(ccc3c4ccc(CO)c(OC(C)C)c4c[n+](C)c23)c(-c2ccccc2)c1OC
InChIInChI=1S/C30H30NO4/c1-18(2)35-29-20(17-32)11-12-21-23-14-13-22-24(28(23)31(3)16-25(21)29)15-26(33-4)30(34-5)27(22)19-9-7-6-8-10-19/h6-16,18,32H,17H2,1-5H3/q+1
InChIKeyGZUWMZIMQQOJGQ-UHFFFAOYSA-N
XLogP5.93
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.57
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-dimethoxy-5-methyl-1-phenyl-7-propan-2-yloxybenzo[c]phenanthridin-5-ium-8-yl)methanol?
The IUPAC name of (2,3-dimethoxy-5-methyl-1-phenyl-7-propan-2-yloxybenzo[c]phenanthridin-5-ium-8-yl)methanol (CID 58064918) is (2,3-dimethoxy-5-methyl-1-phenyl-7-propan-2-yloxybenzo[c]phenanthridin-5-ium-8-yl)methanol.
What is the SMILES notation for (2,3-dimethoxy-5-methyl-1-phenyl-7-propan-2-yloxybenzo[c]phenanthridin-5-ium-8-yl)methanol?
The canonical SMILES for (2,3-dimethoxy-5-methyl-1-phenyl-7-propan-2-yloxybenzo[c]phenanthridin-5-ium-8-yl)methanol is COc1cc2c(ccc3c4ccc(CO)c(OC(C)C)c4c[n+](C)c23)c(-c2ccccc2)c1OC.
What is the InChIKey of (2,3-dimethoxy-5-methyl-1-phenyl-7-propan-2-yloxybenzo[c]phenanthridin-5-ium-8-yl)methanol?
The InChIKey is GZUWMZIMQQOJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30NO4/c1-18(2)35-29-20(17-32)11-12-21-23-14-13-22-24(28(23)31(3)16-25(21)29)15-26(33-4)30(34-5)27(22)19-9-7-6-8-10-19/h6-16,18,32H,17H2,1-5H3/q+1.
What are the key properties of (2,3-dimethoxy-5-methyl-1-phenyl-7-propan-2-yloxybenzo[c]phenanthridin-5-ium-8-yl)methanol?
(2,3-dimethoxy-5-methyl-1-phenyl-7-propan-2-yloxybenzo[c]phenanthridin-5-ium-8-yl)methanol has a molecular weight of 468.57 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxy-5-methyl-1-phenyl-7-propan-2-yloxybenzo[c]phenanthridin-5-ium-8-yl)methanol is sourced from PubChem (CID 58064918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).