1-cyclohexyl-2,3,7-trimethoxy-5,8-dimethylbenzo[c]phenanthridin-5-ium chloride

C28H32ClNO3 — CID 160544288

IUPAC1-cyclohexyl-2,3,7-trimethoxy-5,8-dimethylbenzo[c]phenanthridin-5-ium chloride
SMILESCOc1cc2c(ccc3c4ccc(C)c(OC)c4c[n+](C)c23)c(C2CCCCC2)c1OC.[Cl-]
InChIInChI=1S/C28H32NO3.ClH/c1-17-11-12-19-21-14-13-20-22(26(21)29(2)16-23(19)27(17)31-4)15-24(30-3)28(32-5)25(20)18-9-7-6-8-10-18;/h11-16,18H,6-10H2,1-5H3;1H/q+1;/p-1
InChIKeyZJAQRWVETJQWFO-UHFFFAOYSA-M
MW466.02 g/mol
LogP3.36
Rot. Bonds4

About 1-cyclohexyl-2,3,7-trimethoxy-5,8-dimethylbenzo[c]phenanthridin-5-ium chloride

1-cyclohexyl-2,3,7-trimethoxy-5,8-dimethylbenzo[c]phenanthridin-5-ium chloride (PubChem CID 160544288) has the molecular formula C28H32ClNO3 and a molecular weight of 466.02 g/mol. Its IUPAC name is 1-cyclohexyl-2,3,7-trimethoxy-5,8-dimethylbenzo[c]phenanthridin-5-ium chloride.

Molecular Properties

Compound Name1-cyclohexyl-2,3,7-trimethoxy-5,8-dimethylbenzo[c]phenanthridin-5-ium chloride
PubChem CID160544288
Molecular FormulaC28H32ClNO3
Molecular Weight466.02 g/mol
Exact Mass465.21
IUPAC Name1-cyclohexyl-2,3,7-trimethoxy-5,8-dimethylbenzo[c]phenanthridin-5-ium chloride
SMILESCOc1cc2c(ccc3c4ccc(C)c(OC)c4c[n+](C)c23)c(C2CCCCC2)c1OC.[Cl-]
InChIInChI=1S/C28H32NO3.ClH/c1-17-11-12-19-21-14-13-20-22(26(21)29(2)16-23(19)27(17)31-4)15-24(30-3)28(32-5)25(20)18-9-7-6-8-10-18;/h11-16,18H,6-10H2,1-5H3;1H/q+1;/p-1
InChIKeyZJAQRWVETJQWFO-UHFFFAOYSA-M
XLogP3.36
TPSA31.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.02
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

N,N-dimethyl-4-(2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium-1-yl)aniline
CID 46846784
7,8-dimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2,3-diol chloride
CID 25164618
2-aminoethanol;6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one;1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;chloride
CID 69462326
[2,3,7-trimethoxy-5-methyl-1-(4-phenylphenyl)benzo[c]phenanthridin-5-ium-8-yl]methanol
CID 58064977
2-(5-cyclopropyl-6,7-dimethoxynaphthalen-2-yl)-1,4-dimethylpyridin-1-ium
CID 123528332
(2,3-dimethoxy-5-methyl-1-phenyl-7-propan-2-yloxybenzo[c]phenanthridin-5-ium-8-yl)methanol
CID 58064918
1-cyclohexyl-6,7-dimethoxyisoquinoline
CID 70208603
3-(3,4-dimethoxy-2,6-dimethylphenyl)piperidine
CID 117376942
3-cycloheptyl-6-methoxy-2-methyl-1-benzothiophene
CID 69482888
1-chloro-7,8-dimethoxy-5-methyl-1,2,3,4-tetrahydronaphthalene
CID 62735651
(11R)-4,5-dimethoxytetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),2,4,6,15(19),16-hexaene-6,18-diol
CID 134236290
3-ethoxy-1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
CID 102594482

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2,3,7-trimethoxy-5,8-dimethylbenzo[c]phenanthridin-5-ium chloride?
The IUPAC name of 1-cyclohexyl-2,3,7-trimethoxy-5,8-dimethylbenzo[c]phenanthridin-5-ium chloride (CID 160544288) is 1-cyclohexyl-2,3,7-trimethoxy-5,8-dimethylbenzo[c]phenanthridin-5-ium chloride.
What is the SMILES notation for 1-cyclohexyl-2,3,7-trimethoxy-5,8-dimethylbenzo[c]phenanthridin-5-ium chloride?
The canonical SMILES for 1-cyclohexyl-2,3,7-trimethoxy-5,8-dimethylbenzo[c]phenanthridin-5-ium chloride is COc1cc2c(ccc3c4ccc(C)c(OC)c4c[n+](C)c23)c(C2CCCCC2)c1OC.[Cl-].
What is the InChIKey of 1-cyclohexyl-2,3,7-trimethoxy-5,8-dimethylbenzo[c]phenanthridin-5-ium chloride?
The InChIKey is ZJAQRWVETJQWFO-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H32NO3.ClH/c1-17-11-12-19-21-14-13-20-22(26(21)29(2)16-23(19)27(17)31-4)15-24(30-3)28(32-5)25(20)18-9-7-6-8-10-18;/h11-16,18H,6-10H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 1-cyclohexyl-2,3,7-trimethoxy-5,8-dimethylbenzo[c]phenanthridin-5-ium chloride?
1-cyclohexyl-2,3,7-trimethoxy-5,8-dimethylbenzo[c]phenanthridin-5-ium chloride has a molecular weight of 466.02 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2,3,7-trimethoxy-5,8-dimethylbenzo[c]phenanthridin-5-ium chloride is sourced from PubChem (CID 160544288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).