(2-ethyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[4-[(5-phenyl-9-pyridin-1-ium-1-ylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate

C49H48N3O3+ — CID 140707929

About (2-ethyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[4-[(5-phenyl-9-pyridin-1-ium-1-ylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate

(2-ethyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[4-[(5-phenyl-9-pyridin-1-ium-1-ylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate (PubChem CID 140707929) has the molecular formula C49H48N3O3+ and a molecular weight of 726.94 g/mol. Its IUPAC name is (2-ethyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[4-[(5-phenyl-9-pyridin-1-ium-1-ylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate.

Molecular Properties

• Compound Name: (2-ethyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[4-[(5-phenyl-9-pyridin-1-ium-1-ylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate
• PubChem CID: 140707929
• Molecular Formula: C49H48N3O3+
• Molecular Weight: 726.94 g/mol
• Exact Mass: 726.37
• IUPAC Name: (2-ethyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[4-[(5-phenyl-9-pyridin-1-ium-1-ylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate
• SMILES: CCC(c1ccc(Cn2c3ccc(-[n+]4ccccc4)cc3c3ccc4c(c5ccccc5n4-c4ccccc4)c32)cc1)C(C)(CC)C(=O)OCC1(CC)CO1
• InChI: InChI=1S/C49H48N3O3/c1-5-41(48(4,6-2)47(53)54-32-49(7-3)33-55-49)35-22-20-34(21-23-35)31-51-42-26-24-37(50-28-14-9-15-29-50)30-40(42)38-25-27-44-45(46(38)51)39-18-12-13-19-43(39)52(44)36-16-10-8-11-17-36/h8-30,41H,5-7,31-33H2,1-4H3/q+1
• InChIKey: LQSUKHYBSIFHMO-UHFFFAOYSA-N
• XLogP: 10.85
• TPSA: 52.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.94
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-ethyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[4-[(5-phenyl-9-pyridin-1-ium-1-ylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate?

The IUPAC name of (2-ethyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[4-[(5-phenyl-9-pyridin-1-ium-1-ylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate (CID 140707929) is (2-ethyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[4-[(5-phenyl-9-pyridin-1-ium-1-ylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate.

What is the SMILES notation for (2-ethyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[4-[(5-phenyl-9-pyridin-1-ium-1-ylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate?

The canonical SMILES for (2-ethyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[4-[(5-phenyl-9-pyridin-1-ium-1-ylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate is CCC(c1ccc(Cn2c3ccc(-[n+]4ccccc4)cc3c3ccc4c(c5ccccc5n4-c4ccccc4)c32)cc1)C(C)(CC)C(=O)OCC1(CC)CO1.

What is the InChIKey of (2-ethyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[4-[(5-phenyl-9-pyridin-1-ium-1-ylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate?

The InChIKey is LQSUKHYBSIFHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48N3O3/c1-5-41(48(4,6-2)47(53)54-32-49(7-3)33-55-49)35-22-20-34(21-23-35)31-51-42-26-24-37(50-28-14-9-15-29-50)30-40(42)38-25-27-44-45(46(38)51)39-18-12-13-19-43(39)52(44)36-16-10-8-11-17-36/h8-30,41H,5-7,31-33H2,1-4H3/q+1.

What are the key properties of (2-ethyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[4-[(5-phenyl-9-pyridin-1-ium-1-ylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate?

(2-ethyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[4-[(5-phenyl-9-pyridin-1-ium-1-ylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate has a molecular weight of 726.94 g/mol, XLogP of 10.85, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-ethyloxiran-2-yl)methyl 2-ethyl-2-methyl-3-[4-[(5-phenyl-9-pyridin-1-ium-1-ylindolo[3,2-c]carbazol-12-yl)methyl]phenyl]pentanoate is sourced from PubChem (CID 140707929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).