(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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Related Compounds

[2,3,7-trimethoxy-5-methyl-1-(4-phenylphenyl)benzo[c]phenanthridin-5-ium-8-yl]methanol
CID 58064977
N,N-dimethyl-4-(2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium-1-yl)aniline
CID 46846784
1-benzyl-3,7,8-trimethoxy-2,5-dimethylbenzo[c]phenanthridin-5-ium
CID 70875923
[11-(hydroxymethyl)-3,4-dimethoxy-13-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium-10-yl]methanol
CID 66602929
[1,4-di(propan-2-yloxy)naphthalen-2-yl]methanol
CID 169273803
[1-methoxy-12-methyl-3-(4-phenylphenyl)-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol
CID 58064905
2,3-dimethoxy-9,10-diphenylphenanthrene
CID 86084534
[4-[(dimethylamino)methyl]-3-methoxy-2-propan-2-yloxyphenyl]methanol
CID 23201168
7,8-dimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2,3-diol chloride
CID 25164618
(1,5-dimethoxynaphthalen-2-yl)methanol
CID 117310761
[4-methoxy-3-phenyl-2-(trifluoromethyl)phenyl]methanol
CID 91500100
acetaldehyde;2,3-dimethyl-6,7-di(propan-2-yloxy)fluoren-9-one;3-(hydroxymethyl)-4,5,6-trimethoxyfluoren-9-one
CID 157356990

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).